1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid

C16H19N3O4 — CID 120512737

IUPAC1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc21
InChIInChI=1S/C16H19N3O4/c1-19-12-9-10(5-6-11(12)17-15(19)23)13(20)18-16(14(21)22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,17,23)(H,18,20)(H,21,22)
InChIKeyOWVJCCYGIFYNLI-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.38
Rot. Bonds3

About 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120512737) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120512737
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc21
InChIInChI=1S/C16H19N3O4/c1-19-12-9-10(5-6-11(12)17-15(19)23)13(20)18-16(14(21)22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,17,23)(H,18,20)(H,21,22)
InChIKeyOWVJCCYGIFYNLI-UHFFFAOYSA-N
XLogP1.38
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid
CID 120531201
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
1-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539179
1-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120512742
1-[(2-oxo-3H-1,3-benzoxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 67180461
1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 67604335
1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)cyclopentane-1-carboxylic acid
CID 117404703
3-methoxy-2-methyl-2-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]propanoic acid
CID 120531806
1-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530960
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3-methyl-2-oxo-1H-benzimidazole-5-carboxamide
CID 127642059
1-[(3-fluoro-4-methoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538673
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120512737) is 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid is Cn1c(=O)[nH]c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc21.
What is the InChIKey of 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OWVJCCYGIFYNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-19-12-9-10(5-6-11(12)17-15(19)23)13(20)18-16(14(21)22)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,17,23)(H,18,20)(H,21,22).
What are the key properties of 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120512737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).