2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid

C19H18N2O3 — CID 94743154

IUPAC2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid
SMILESCCC(=O)c1ccc2c(c1)nc(-c1cccc(C)c1)n2CC(=O)O
InChIInChI=1S/C19H18N2O3/c1-3-17(22)13-7-8-16-15(10-13)20-19(21(16)11-18(23)24)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyRGSYBIVCBLETRM-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.69
Rot. Bonds5

About 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid

2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid (PubChem CID 94743154) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid
PubChem CID94743154
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid
SMILESCCC(=O)c1ccc2c(c1)nc(-c1cccc(C)c1)n2CC(=O)O
InChIInChI=1S/C19H18N2O3/c1-3-17(22)13-7-8-16-15(10-13)20-19(21(16)11-18(23)24)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyRGSYBIVCBLETRM-UHFFFAOYSA-N
XLogP3.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
CID 94743145
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
CID 94748671
2-(2-ethyl-5-methylbenzimidazol-1-yl)acetic acid
CID 84786090
2-[2-(3-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 94748134
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
1-ethyl-2-(3-methylphenyl)benzimidazol-5-amine
CID 82382499
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
2-(5-propanoyl-2-pyridin-3-ylbenzimidazol-1-yl)propanoic acid
CID 82142225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid (CID 94743154) is 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid is CCC(=O)c1ccc2c(c1)nc(-c1cccc(C)c1)n2CC(=O)O.
What is the InChIKey of 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid?
The InChIKey is RGSYBIVCBLETRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-17(22)13-7-8-16-15(10-13)20-19(21(16)11-18(23)24)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid?
2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid has a molecular weight of 322.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 94743154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).