3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid

C16H21NO3 — CID 64742565

IUPAC3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
SMILESCC1CCC(NC(=O)c2cccc(C(=O)O)c2)CC1C
InChIInChI=1S/C16H21NO3/c1-10-6-7-14(8-11(10)2)17-15(18)12-4-3-5-13(9-12)16(19)20/h3-5,9-11,14H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVDDQVQCICYIYQG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.94
Rot. Bonds3

About 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid

3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid (PubChem CID 64742565) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
PubChem CID64742565
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
SMILESCC1CCC(NC(=O)c2cccc(C(=O)O)c2)CC1C
InChIInChI=1S/C16H21NO3/c1-10-6-7-14(8-11(10)2)17-15(18)12-4-3-5-13(9-12)16(19)20/h3-5,9-11,14H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVDDQVQCICYIYQG-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dimethylcyclohexyl)-3-iodobenzamide
CID 64743317
3-[(3-methylcyclobutyl)carbamoyl]benzoic acid
CID 115910449
N-(3,4-dimethylcyclohexyl)-3-sulfamoylbenzamide
CID 64743154
N-(3,4-dimethylcyclohexyl)-2-oxo-1H-pyridine-4-carboxamide
CID 104578730
4-amino-N-(3,4-dimethylcyclohexyl)benzamide
CID 64738901
cis-(1R,3S)-3-[(3-carbamoylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320083
4-(aminomethyl)-N-(3,4-dimethylcyclohexyl)benzamide
CID 64740085
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
cis-(1R,3S)-3-[(3-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320931
3-methyl-N-(3-methylcyclopentyl)benzamide
CID 114550136
3-chloro-N-(3-methylcyclopentyl)benzamide
CID 114549458

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid (CID 64742565) is 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid is CC1CCC(NC(=O)c2cccc(C(=O)O)c2)CC1C.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid?
The InChIKey is VDDQVQCICYIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-7-14(8-11(10)2)17-15(18)12-4-3-5-13(9-12)16(19)20/h3-5,9-11,14H,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid?
3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid is sourced from PubChem (CID 64742565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).