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Pharmaceutical impurity

(1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate

(1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate is listed in the pharmaceutical impurity collection under CAS 92414-09-0. Its represented structure has formula C22H29NO5 and a calculated molecular weight of 387.48 g/mol.

2D chemical structure

N O O O O O

Chemical identity

Catalog name
(1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate
Common name
Not available
Chemical name
[1-(dimethylamino)-2-phenylbutan-2-yl] 3,4,5-trimethoxybenzoate
CAS
92414-09-0
SMILES
CCC(CN(C)C)(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1
InChI
InChI=1S/C22H29NO5/c1-7-22(15-23(2)3,17-11-9-8-10-12-17)28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
InChIKey
SICYQWJKPPIMGO-UHFFFAOYSA-N
Associated API
Trimebutine Maleate

Record ID: A4a1c1aa46496

Computed properties

C22H29NO5 Molecular formula
387.476 g/molMolecular weight
387.2046 DaMonoisotopic exact mass
57.23 ŲTopological polar surface area
3.7363 Calculated LogP (Wildman–Crippen)
108.4785 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 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 weight387.47666.53
Calculated LogP (Wildman–Crippen)3.736374.60
Topological polar surface area57.2337.58
Hydrogen-bond acceptors675.83
Hydrogen-bond donors011.28
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H29NO5dimensionless
Molecular weight387.476g/mol
Monoisotopic exact mass387.2046Da
Topological polar surface area57.23Ų
Calculated LogP (Wildman–Crippen)3.7363dimensionless
Molar refractivity (Wildman–Crippen)108.4785cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors0count
Rotatable bonds (strict)9count
Heavy atoms28count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4091fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area166.5135Ų
Valence electrons152count
Radical electrons0count
Bertz complexity765.7642index
Balaban J2.4628index

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 (1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate

Qualification and safety assessment of (1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate

Explore toxicological qualification of (1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate and ICH M7 mutagenic impurity assessment of (1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for (1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate and acceptable intake and limit justification for (1RS)-1-((Dimethylamino)methyl)-1-phenylpropyl 3,4,5-Trimethoxybenzoate. 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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