2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C17H21N3O4 — CID 120545536

IUPAC2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCCCC1C(=O)O
InChIInChI=1S/C17H21N3O4/c1-17(9-5-4-6-11(17)15(22)23)19-14(21)10-20-13-8-3-2-7-12(13)18-16(20)24/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyLPIJSXGZBWVRAH-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.48
Rot. Bonds4

About 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120545536) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120545536
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCCCC1C(=O)O
InChIInChI=1S/C17H21N3O4/c1-17(9-5-4-6-11(17)15(22)23)19-14(21)10-20-13-8-3-2-7-12(13)18-16(20)24/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyLPIJSXGZBWVRAH-UHFFFAOYSA-N
XLogP1.48
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[2-Oxo-3-[(2-oxo-1,3-dihydroindol-4-yl)methyl]benzimidazol-1-yl]hexanoic acid
CID 71682307
Ethyl 2-[1-({1H,2H,3H,3AH,4H,5H-pyrrolo[1,2-A]quinoxaline-5-carbonyl}amino)cyclohexyl]acetate
CID 20940365
8-[3-(4-Fluorobenzyl)-2-oxo-benzimidazolin-1-yl]-caprylic acid
CID 12961184
2-[5-[Acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 68803570
2-[1-(2-Aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate
CID 161285250
2-Amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 175299519
3-(4-Fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23736681
3-[[1-Acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23740576
3-Cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23934264
3-[[1-(Cyclohexanecarbonyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 24019593
3-[[1-Acetyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 24020105
3-Cyclohexyl-3-[[1-(3-cyclopentylpropanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 24050348

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120545536) is 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CC1(NC(=O)Cn2c(=O)[nH]c3ccccc32)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LPIJSXGZBWVRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(9-5-4-6-11(17)15(22)23)19-14(21)10-20-13-8-3-2-7-12(13)18-16(20)24/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,24)(H,19,21)(H,22,23).
What are the key properties of 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).