4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid

C16H23Cl2N3O2 — CID 129252682

IUPAC4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2c1C=CC(N(CCCl)CCCl)C2
InChIInChI=1S/C16H23Cl2N3O2/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/h5-6,12H,2-4,7-11H2,1H3,(H,22,23)
InChIKeyYHESQLRUHZNHRN-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.54
Rot. Bonds9

About 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid

4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid (PubChem CID 129252682) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid
PubChem CID129252682
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2c1C=CC(N(CCCl)CCCl)C2
InChIInChI=1S/C16H23Cl2N3O2/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/h5-6,12H,2-4,7-11H2,1H3,(H,22,23)
InChIKeyYHESQLRUHZNHRN-UHFFFAOYSA-N
XLogP2.54
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopentyl-1-methylimidazol-2-yl)butanoic acid
CID 84699542
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
4-(1,4-dimethylimidazol-2-yl)butanoic acid
CID 84658537
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753444
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid (CID 129252682) is 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid is Cn1c(CCCC(=O)O)nc2c1C=CC(N(CCCl)CCCl)C2.
What is the InChIKey of 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid?
The InChIKey is YHESQLRUHZNHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2/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/h5-6,12H,2-4,7-11H2,1H3,(H,22,23).
What are the key properties of 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid?
4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid has a molecular weight of 360.29 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2-chloroethyl)amino]-1-methyl-4,5-dihydrobenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 129252682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).