4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid

C18H26N2O3 — CID 121317332

IUPAC4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid
SMILESCC1(C)CC(NC(=O)c2ccc(C(=O)O)cc2)CC(C)(CN)C1
InChIInChI=1S/C18H26N2O3/c1-17(2)8-14(9-18(3,10-17)11-19)20-15(21)12-4-6-13(7-5-12)16(22)23/h4-7,14H,8-11,19H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyINXUNMQDNVLZJD-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.66
Rot. Bonds4

About 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid

4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid (PubChem CID 121317332) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid
PubChem CID121317332
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid
SMILESCC1(C)CC(NC(=O)c2ccc(C(=O)O)cc2)CC(C)(CN)C1
InChIInChI=1S/C18H26N2O3/c1-17(2)8-14(9-18(3,10-17)11-19)20-15(21)12-4-6-13(7-5-12)16(22)23/h4-7,14H,8-11,19H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyINXUNMQDNVLZJD-UHFFFAOYSA-N
XLogP2.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gsk-2879552
CID 66571643
4-(Acetamidomethyl)benzoic acid
CID 506064
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
N-isopropylterephthalamic acid
CID 69903
4-[(Adamantan-1-ylformamido)methyl]benzoic acid
CID 4962855
SZX 0722-carboxylic acid
CID 139594704
3-[(2r)-2-{[(2r)-2-Amino-2-Phenylacetyl]amino}-2-(Dihydroxyboranyl)ethyl]benzoic Acid
CID 71562534
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
4-{2-Cyano-3-oxo-3-[(1-phenylethyl)amino]-1-propen-1-yl}benzoic acid
CID 5349881
3-(4-Tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
CID 4917667

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid (CID 121317332) is 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid is CC1(C)CC(NC(=O)c2ccc(C(=O)O)cc2)CC(C)(CN)C1.
What is the InChIKey of 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid?
The InChIKey is INXUNMQDNVLZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-17(2)8-14(9-18(3,10-17)11-19)20-15(21)12-4-6-13(7-5-12)16(22)23/h4-7,14H,8-11,19H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid?
4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 121317332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).