2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid

C14H17ClN2O3 — CID 63046093

IUPAC2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
SMILESNC1CCCC(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C14H17ClN2O3/c15-9-4-5-11(14(19)20)12(7-9)17-13(18)8-2-1-3-10(16)6-8/h4-5,7-8,10H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyYKKJOMSHXACYMF-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.49
Rot. Bonds3

About 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid

2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid (PubChem CID 63046093) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
PubChem CID63046093
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
SMILESNC1CCCC(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C14H17ClN2O3/c15-9-4-5-11(14(19)20)12(7-9)17-13(18)8-2-1-3-10(16)6-8/h4-5,7-8,10H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyYKKJOMSHXACYMF-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
CID 79511933
2-[(3-aminocyclohexanecarbonyl)amino]-5-fluorobenzoic acid
CID 63047302
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
CID 63046627
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
3-amino-N-(2,5-difluorophenyl)cyclohexane-1-carboxamide
CID 55146164
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
CID 79207584
3-amino-N-(5-chloro-2-methylphenyl)cyclopentane-1-carboxamide
CID 66032471
3-amino-N-(5-chloro-2-propoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119725658
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
3-amino-N-(2,4,6-trichlorophenyl)cyclohexane-1-carboxamide
CID 63042160
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid (CID 63046093) is 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid is NC1CCCC(C(=O)Nc2cc(Cl)ccc2C(=O)O)C1.
What is the InChIKey of 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid?
The InChIKey is YKKJOMSHXACYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-9-4-5-11(14(19)20)12(7-9)17-13(18)8-2-1-3-10(16)6-8/h4-5,7-8,10H,1-3,6,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid?
2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 63046093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).