4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C17H21N3O3 — CID 120672761

IUPAC4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N3O3/c1-10(15-19-13-4-2-3-5-14(13)20-15)18-16(21)11-6-8-12(9-7-11)17(22)23/h2-5,10-12H,6-9H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyKYZOOJANGLUQRC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.63
Rot. Bonds4

About 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672761) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672761
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N3O3/c1-10(15-19-13-4-2-3-5-14(13)20-15)18-16(21)11-6-8-12(9-7-11)17(22)23/h2-5,10-12H,6-9H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyKYZOOJANGLUQRC-UHFFFAOYSA-N
XLogP2.63
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18116519
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methyloxolane-2-carboxamide
CID 81449437
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide;dihydrochloride
CID 119834530
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119834520
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 51939861
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95331095
(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95331098

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672761) is 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KYZOOJANGLUQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(15-19-13-4-2-3-5-14(13)20-15)18-16(21)11-6-8-12(9-7-11)17(22)23/h2-5,10-12H,6-9H2,1H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).