4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid

C16H20ClNO3 — CID 107175125

IUPAC4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
SMILESCC1(C)CCCCC1C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-16(2)8-4-3-5-11(16)14(19)18-13-9-10(15(20)21)6-7-12(13)17/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRVGWLPYZFWGOPA-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.19
Rot. Bonds3

About 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid

4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid (PubChem CID 107175125) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
PubChem CID107175125
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
SMILESCC1(C)CCCCC1C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-16(2)8-4-3-5-11(16)14(19)18-13-9-10(15(20)21)6-7-12(13)17/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRVGWLPYZFWGOPA-UHFFFAOYSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
4-chloro-3-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 24688502
2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
CID 107175401
N-(4-amino-2-methylphenyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107174697
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-6-fluorobenzoic acid
CID 107175171
N-(2-cyanophenyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178518
4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067888
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 107175114
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid (CID 107175125) is 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid is CC1(C)CCCCC1C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
The InChIKey is RVGWLPYZFWGOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-16(2)8-4-3-5-11(16)14(19)18-13-9-10(15(20)21)6-7-12(13)17/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid has a molecular weight of 309.79 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 107175125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).