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Pharmaceutical impurity

2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide

2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide is listed in the pharmaceutical impurity collection under CAS 87619-83-8. Its represented structure has formula C25H35N3O6 and a calculated molecular weight of 473.57 g/mol.

2D chemical structure

N O H O N H 2 O O H O H 2 N O

Chemical identity

Catalog name
2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide
Common name
Not available
Chemical name
2-[4-[3-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]acetamide
CAS
87619-83-8
SMILES
CC(C)N(CC(O)COc1ccc(CC(N)=O)cc1)CC(O)COc1ccc(CC(N)=O)cc1
InChI
InChI=1S/C25H35N3O6/c1-17(2)28(13-20(29)15-33-22-7-3-18(4-8-22)11-24(26)31)14-21(30)16-34-23-9-5-19(6-10-23)12-25(27)32/h3-10,17,20-21,29-30H,11-16H2,1-2H3,(H2,26,31)(H2,27,32)
InChIKey
SYUQLMYOHVGLTC-UHFFFAOYSA-N
Associated API
Matrix - API Family Atenolol

Record ID: Ac41eeb213123

Computed properties

C25H35N3O6 Molecular formula
473.57 g/molMolecular weight
473.2526 DaMonoisotopic exact mass
148.34 ŲTopological polar surface area
0.6322 Calculated LogP (Wildman–Crippen)
128.3934 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 2 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight473.5782.16
Calculated LogP (Wildman–Crippen)0.632220.27
Topological polar surface area148.3488.95
Hydrogen-bond acceptors783.12
Hydrogen-bond donors489.70
Rotatable bonds (strict)1596.72

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC25H35N3O6dimensionless
Molecular weight473.57g/mol
Monoisotopic exact mass473.2526Da
Topological polar surface area148.34Ų
Calculated LogP (Wildman–Crippen)0.6322dimensionless
Molar refractivity (Wildman–Crippen)128.3934cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors4count
Rotatable bonds (strict)15count
Heavy atoms34count
Heteroatoms9count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.44fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area199.811Ų
Valence electrons186count
Radical electrons0count
Bertz complexity830.3719index
Balaban J1.7734index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide

Qualification and safety assessment of 2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide

Explore toxicological qualification of 2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide and ICH M7 mutagenic impurity assessment of 2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide and acceptable intake and limit justification for 2,2'-[[(1-Methylethyl)imino]bis[(2-hydroxypropane-3,1-diyl)oxy-4,1-phenylene]]diacetamide. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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