4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid

C14H18N2O3 — CID 54886018

IUPAC4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
SMILESCN(CC(=O)N1CCC1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-15(10-13(17)16-7-2-8-16)9-11-3-5-12(6-4-11)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyBOQQLRKIYWUAKS-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.05
Rot. Bonds5

About 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid

4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid (PubChem CID 54886018) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
PubChem CID54886018
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
SMILESCN(CC(=O)N1CCC1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-15(10-13(17)16-7-2-8-16)9-11-3-5-12(6-4-11)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyBOQQLRKIYWUAKS-UHFFFAOYSA-N
XLogP1.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]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

4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
1-[2-[benzyl(methyl)amino]acetyl]piperidin-4-one
CID 60683935
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-[(2-amino-4-pyridinyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62470329

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid (CID 54886018) is 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid is CN(CC(=O)N1CCC1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid?
The InChIKey is BOQQLRKIYWUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15(10-13(17)16-7-2-8-16)9-11-3-5-12(6-4-11)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid?
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54886018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).