4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid

C17H16ClN3O2 — CID 18349352

IUPAC4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid
SMILESO=C(O)CC(CNc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c18-13-7-5-11(6-8-13)12(9-16(22)23)10-19-17-20-14-3-1-2-4-15(14)21-17/h1-8,12H,9-10H2,(H,22,23)(H2,19,20,21)
InChIKeyAMLXLYFUEVBYRJ-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.89
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid

4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid (PubChem CID 18349352) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid
PubChem CID18349352
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid
SMILESO=C(O)CC(CNc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c18-13-7-5-11(6-8-13)12(9-16(22)23)10-19-17-20-14-3-1-2-4-15(14)21-17/h1-8,12H,9-10H2,(H,22,23)(H2,19,20,21)
InChIKeyAMLXLYFUEVBYRJ-UHFFFAOYSA-N
XLogP3.89
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
(2R)-1-(1H-benzimidazol-2-ylamino)propan-2-ol
CID 2392362
4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride
CID 45381424
1-(1H-benzimidazol-2-ylamino)-3,3-dimethylbutan-2-ol
CID 133410270
3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
CID 45380883
3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid
CID 45380983
3-(1H-benzimidazol-2-ylamino)-N-propan-2-ylpropanamide
CID 113341898
1-(4-chlorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)amino]ethanol
CID 82562545
1-amino-3-(1H-benzimidazol-2-ylamino)propan-2-one
CID 157412307
1-(1H-benzimidazol-2-yl)-3-(3,5-dichlorophenyl)urea
CID 107653951
(2R)-N-(1H-benzimidazol-2-yl)-2-(4-chlorophenoxy)propanamide
CID 2089424
1H-benzimidazol-2-yl-(4-chlorophenyl)methanol
CID 21125

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid (CID 18349352) is 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid is O=C(O)CC(CNc1nc2ccccc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid?
The InChIKey is AMLXLYFUEVBYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-13-7-5-11(6-8-13)12(9-16(22)23)10-19-17-20-14-3-1-2-4-15(14)21-17/h1-8,12H,9-10H2,(H,22,23)(H2,19,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid?
4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid has a molecular weight of 329.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylamino)-3-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 18349352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).