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Pharmaceutical impurity

Bendamustine Related Impurity 20

Bendamustine Related Impurity 20 is listed in the pharmaceutical impurity collection under CAS 109882-25-9. Its represented structure has formula C17H23Cl2N3O2 and a calculated molecular weight of 372.30 g/mol.

2D chemical structure

O O N N C l C l N

Chemical identity

Catalog name
Bendamustine Related Impurity 20
Common name
Bendamustine Related Impurity 20
Chemical name
methyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CAS
109882-25-9
SMILES
COC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C
InChI
InChI=1S/C17H23Cl2N3O2/c1-21-15-7-6-13(22(10-8-18)11-9-19)12-14(15)20-16(21)4-3-5-17(23)24-2/h6-7,12H,3-5,8-11H2,1-2H3
InChIKey
CFNXGULFAQAFAB-UHFFFAOYSA-N
Associated API
Bendamustine Related

Record ID: A9aebfae00ad3

Computed properties

C17H23Cl2N3O2 Molecular formula
372.296 g/molMolecular weight
371.1167 DaMonoisotopic exact mass
47.36 ŲTopological polar surface area
3.353 Calculated LogP (Wildman–Crippen)
99.321 cm³/molMolar refractivity (Wildman–Crippen)
4 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.

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 Cl H N O 0 5 10 15 20 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 weight372.29663.03
Calculated LogP (Wildman–Crippen)3.35368.33
Topological polar surface area47.3629.32
Hydrogen-bond acceptors450.68
Hydrogen-bond donors011.28
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H23Cl2N3O2dimensionless
Molecular weight372.296g/mol
Monoisotopic exact mass371.1167Da
Topological polar surface area47.36Ų
Calculated LogP (Wildman–Crippen)3.353dimensionless
Molar refractivity (Wildman–Crippen)99.321cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors0count
Rotatable bonds (strict)9count
Heavy atoms24count
Heteroatoms7count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5294fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area152.0427Ų
Valence electrons132count
Radical electrons0count
Bertz complexity681.7706index
Balaban J2.1835index

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 Bendamustine Related Impurity 20

Qualification and safety assessment of Bendamustine Related Impurity 20

Explore toxicological qualification of Bendamustine Related Impurity 20 and ICH M7 mutagenic impurity assessment of Bendamustine Related Impurity 20 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bendamustine Related Impurity 20 and acceptable intake and limit justification for Bendamustine Related Impurity 20. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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