3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid

C14H17ClN2O3 — CID 63042958

IUPAC3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESNc1cc(C(=O)NC2CCCC(C(=O)O)C2)ccc1Cl
InChIInChI=1S/C14H17ClN2O3/c15-11-5-4-8(7-12(11)16)13(18)17-10-3-1-2-9(6-10)14(19)20/h4-5,7,9-10H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyCEBKLZWOKLVBIC-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.30
Rot. Bonds3

About 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid

3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63042958) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63042958
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESNc1cc(C(=O)NC2CCCC(C(=O)O)C2)ccc1Cl
InChIInChI=1S/C14H17ClN2O3/c15-11-5-4-8(7-12(11)16)13(18)17-10-3-1-2-9(6-10)14(19)20/h4-5,7,9-10H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyCEBKLZWOKLVBIC-UHFFFAOYSA-N
XLogP2.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1H-indene-5-carbonylamino)cyclohexane-1-carboxylic acid
CID 63043266
3-[(3-aminobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043138
3-[(3-carbamoylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044355
cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106322664
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
3-amino-4-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 61170156
3-amino-4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 94413683
4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66239735
3-[(3,5-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044539
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
3-[(4-ethylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043093
3-[(2-chloropyridine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103932881

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid (CID 63042958) is 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid is Nc1cc(C(=O)NC2CCCC(C(=O)O)C2)ccc1Cl.
What is the InChIKey of 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CEBKLZWOKLVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-11-5-4-8(7-12(11)16)13(18)17-10-3-1-2-9(6-10)14(19)20/h4-5,7,9-10H,1-3,6,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid?
3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).