3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid

C14H18N2O3 — CID 115447773

IUPAC3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1(CN)CCC1
InChIInChI=1S/C14H18N2O3/c1-9-3-4-10(12(17)18)7-11(9)16-13(19)14(8-15)5-2-6-14/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyQJOQXJCOTMEUQV-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.76
Rot. Bonds4

About 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid

3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid (PubChem CID 115447773) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
PubChem CID115447773
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1(CN)CCC1
InChIInChI=1S/C14H18N2O3/c1-9-3-4-10(12(17)18)7-11(9)16-13(19)14(8-15)5-2-6-14/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyQJOQXJCOTMEUQV-UHFFFAOYSA-N
XLogP1.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic 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

methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118
3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 120522310
1-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674013
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
CID 107813532
1-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)cyclopropane-1-carboxamide
CID 115182511
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 115453354
1-(aminomethyl)-N-[2-methyl-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide
CID 115452348
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80587920
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclobutane-1-carboxamide
CID 82756642
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
3-[[2-(1-methoxycyclobutyl)acetyl]amino]-4-methylbenzoic acid
CID 103555485

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid (CID 115447773) is 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C1(CN)CCC1.
What is the InChIKey of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
The InChIKey is QJOQXJCOTMEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-3-4-10(12(17)18)7-11(9)16-13(19)14(8-15)5-2-6-14/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid?
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 115447773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).