2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid

C15H19ClN2O3 — CID 79511933

IUPAC2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
SMILESNCC1CCC(C(=O)Nc2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C15H19ClN2O3/c16-11-5-6-12(15(20)21)13(7-11)18-14(19)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2,(H,18,19)(H,20,21)
InChIKeyVJFSWYBFVGUHGH-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.74
Rot. Bonds4

About 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid

2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid (PubChem CID 79511933) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
PubChem CID79511933
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
SMILESNCC1CCC(C(=O)Nc2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C15H19ClN2O3/c16-11-5-6-12(15(20)21)13(7-11)18-14(19)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2,(H,18,19)(H,20,21)
InChIKeyVJFSWYBFVGUHGH-UHFFFAOYSA-N
XLogP2.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
CID 63046093
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
4-chloro-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]benzoic acid
CID 17172152
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
CID 79511939
4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-chlorobenzamide
CID 79510866
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide
CID 79511251
4-amino-2-(cyclooctanecarbonylamino)benzoic acid
CID 65019508
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
CID 79207584
4-amino-N-(5-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 54928602
4-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61187742
4-amino-N-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 54928746

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid (CID 79511933) is 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid is NCC1CCC(C(=O)Nc2cc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid?
The InChIKey is VJFSWYBFVGUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-11-5-6-12(15(20)21)13(7-11)18-14(19)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid?
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 79511933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).