4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid

C14H17N3O3 — CID 118753441

IUPAC4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2ccc(NCC=O)cc21
InChIInChI=1S/C14H17N3O3/c1-17-12-9-10(15-7-8-18)5-6-11(12)16-13(17)3-2-4-14(19)20/h5-6,8-9,15H,2-4,7H2,1H3,(H,19,20)
InChIKeyDNAWFXKTBWXEGG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.59
Rot. Bonds7

About 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid

4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid (PubChem CID 118753441) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid
PubChem CID118753441
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2ccc(NCC=O)cc21
InChIInChI=1S/C14H17N3O3/c1-17-12-9-10(15-7-8-18)5-6-11(12)16-13(17)3-2-4-14(19)20/h5-6,8-9,15H,2-4,7H2,1H3,(H,19,20)
InChIKeyDNAWFXKTBWXEGG-UHFFFAOYSA-N
XLogP1.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
CID 84638243
5-(3-methylimidazo[4,5-b]pyridin-2-yl)pentanoic acid
CID 63757796
4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753444
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999
6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
CID 58580438
N-(2-ethyl-1-methylbenzimidazol-5-yl)-4-pyridin-4-ylbutanamide
CID 46964209
1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-phenylurea
CID 46382333

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid (CID 118753441) is 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid is Cn1c(CCCC(=O)O)nc2ccc(NCC=O)cc21.
What is the InChIKey of 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid?
The InChIKey is DNAWFXKTBWXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-12-9-10(15-7-8-18)5-6-11(12)16-13(17)3-2-4-14(19)20/h5-6,8-9,15H,2-4,7H2,1H3,(H,19,20).
What are the key properties of 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid?
4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 118753441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).