3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid

C16H21NO3 — CID 79872227

IUPAC3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
SMILESCC1(C)CCCCC1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-16(2)9-4-3-8-13(16)17-14(18)11-6-5-7-12(10-11)15(19)20/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAMRRMWXWCYJWIM-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.08
Rot. Bonds3

About 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid

3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid (PubChem CID 79872227) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
PubChem CID79872227
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
SMILESCC1(C)CCCCC1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-16(2)9-4-3-8-13(16)17-14(18)11-6-5-7-12(10-11)15(19)20/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAMRRMWXWCYJWIM-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,2-dimethylcyclopentyl)carbamoyl]benzoic acid
CID 79872488
3,5-diamino-N-(2,2-dimethylcyclohexyl)benzamide
CID 79855552
3-(2-aminoethyl)-N-(2,2-dimethylcyclopentyl)benzamide
CID 79856078
4-amino-N-(2,2-dimethylcyclohexyl)-3,5-difluorobenzamide
CID 79872681
N-(2,2-dimethylcyclopentyl)-4-hydroxybenzamide
CID 79878341
3-chloro-N-(2,2-dimethylcyclopentyl)-4-hydroxybenzamide
CID 79840670
N-(2,2-dimethylcyclohexyl)-3,5-difluoro-4-(methylamino)benzamide
CID 79870125
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025
2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210673
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid
CID 101215787

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid (CID 79872227) is 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid is CC1(C)CCCCC1NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid?
The InChIKey is AMRRMWXWCYJWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)9-4-3-8-13(16)17-14(18)11-6-5-7-12(10-11)15(19)20/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid?
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid is sourced from PubChem (CID 79872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).