4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid

C16H22N2O3 — CID 115437664

IUPAC4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESNCC1(C(=O)NCc2ccc(C(=O)O)cc2)CCCCC1
InChIInChI=1S/C16H22N2O3/c17-11-16(8-2-1-3-9-16)15(21)18-10-12-4-6-13(7-5-12)14(19)20/h4-7H,1-3,8-11,17H2,(H,18,21)(H,19,20)
InChIKeyPHZHIHSRNROGPB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds5

About 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid

4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid (PubChem CID 115437664) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
PubChem CID115437664
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESNCC1(C(=O)NCc2ccc(C(=O)O)cc2)CCCCC1
InChIInChI=1S/C16H22N2O3/c17-11-16(8-2-1-3-9-16)15(21)18-10-12-4-6-13(7-5-12)14(19)20/h4-7H,1-3,8-11,17H2,(H,18,21)(H,19,20)
InChIKeyPHZHIHSRNROGPB-UHFFFAOYSA-N
XLogP1.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
CID 113311558
4-[[[1-(aminomethyl)cyclopropanecarbonyl]amino]methyl]-N-methylbenzamide
CID 115453093
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
1-(aminomethyl)-N-(thiophen-3-ylmethyl)cyclopentane-1-carboxamide
CID 81489545
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
1-(aminomethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 81485479
1-(aminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]cycloheptane-1-carboxamide
CID 106390779
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402
1-(aminomethyl)-N-[(3-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705750
4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122011714
1-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 115437615

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid (CID 115437664) is 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid is NCC1(C(=O)NCc2ccc(C(=O)O)cc2)CCCCC1.
What is the InChIKey of 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is PHZHIHSRNROGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-11-16(8-2-1-3-9-16)15(21)18-10-12-4-6-13(7-5-12)14(19)20/h4-7H,1-3,8-11,17H2,(H,18,21)(H,19,20).
What are the key properties of 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 115437664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).