4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid

C16H20N2O3 — CID 82332889

IUPAC4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
SMILESCC(=O)CCn1c(CCCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C16H20N2O3/c1-11-6-7-14-13(10-11)17-15(4-3-5-16(20)21)18(14)9-8-12(2)19/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyBFQRKOJREWYZMM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.73
Rot. Bonds7

About 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid

4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid (PubChem CID 82332889) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
PubChem CID82332889
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
SMILESCC(=O)CCn1c(CCCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C16H20N2O3/c1-11-6-7-14-13(10-11)17-15(4-3-5-16(20)21)18(14)9-8-12(2)19/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyBFQRKOJREWYZMM-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-ethyl-5-methylbenzimidazol-2-yl)butanoic acid
CID 60784508
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
3-(2-chloro-5-methylbenzimidazol-1-yl)propanoic acid
CID 84799353
4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333004
4-[5-ethoxy-2-(3-hydroxypropyl)benzimidazol-1-yl]butan-2-one
CID 82334847
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333903
4-[2-(1-aminopentyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333098
2-(2-ethyl-5-methylbenzimidazol-1-yl)acetic acid
CID 84786090
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
2-(5-methyl-1-pentylbenzimidazol-2-yl)ethanethiol
CID 82333345

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid (CID 82332889) is 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid is CC(=O)CCn1c(CCCC(=O)O)nc2cc(C)ccc21.
What is the InChIKey of 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid?
The InChIKey is BFQRKOJREWYZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-6-7-14-13(10-11)17-15(4-3-5-16(20)21)18(14)9-8-12(2)19/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid?
4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 82332889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).