chempirical

Bendamustine

C16H21Cl2N3O2CAS 16506-27-7358.26 g/mol

Open in Covalent MOL file
NOHONNClCl
Alkyl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C16H21Cl2N3O2
Molar mass
358.26 g/mol
Exact mass
357.1011 Da
logP
3.26Crippen estimate
Polar surface area
58.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
9

Identifiers

CAS number
16506-27-7
SMILES
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIKey
YTKUWDBFDASYHO-UHFFFAOYSA-N
InChI
InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)

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Names and synonyms

5 names
  • 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-
  • 2-Benzimidazolebutyric acid, 5-[bis(2-chloroethyl)amino]-1-methyl-
  • 5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid
  • ω-[1-Methyl-5-[bis(β-chloroethyl)amino]-2-benzimidazolyl]butyric acid
  • 4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

Work with Bendamustine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bendamustine hydrochloride3543-75-794 % similar Chlorambucil305-03-356 % similar Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-542 % similar Dabigatran211914-51-137 % similar 4-Chlorobutanoic acid627-00-934 % similar 4-Methylbenzenebutanoic acid4521-22-634 % similar 5-Chloropentanoic acid1119-46-633 % similar 6-Chlorohexanoic acid4224-62-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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