4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid

C20H23N3O3 — CID 122020404

IUPAC4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccccc1)C1CN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H23N3O3/c1-22(12-16-5-3-2-4-6-16)18-13-23(14-18)20(26)21-11-15-7-9-17(10-8-15)19(24)25/h2-10,18H,11-14H2,1H3,(H,21,26)(H,24,25)
InChIKeyDZADEPRIHQVICK-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.41
Rot. Bonds6

About 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020404) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020404
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccccc1)C1CN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H23N3O3/c1-22(12-16-5-3-2-4-6-16)18-13-23(14-18)20(26)21-11-15-7-9-17(10-8-15)19(24)25/h2-10,18H,11-14H2,1H3,(H,21,26)(H,24,25)
InChIKeyDZADEPRIHQVICK-UHFFFAOYSA-N
XLogP2.41
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]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-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122020879
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019626
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020404) is 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid is CN(Cc1ccccc1)C1CN(C(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is DZADEPRIHQVICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22(12-16-5-3-2-4-6-16)18-13-23(14-18)20(26)21-11-15-7-9-17(10-8-15)19(24)25/h2-10,18H,11-14H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).