4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid

C21H26N2O2 — CID 122033082

IUPAC4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccccc1)C(CNCc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C21H26N2O2/c1-23(15-17-5-3-2-4-6-17)20(18-11-12-18)14-22-13-16-7-9-19(10-8-16)21(24)25/h2-10,18,20,22H,11-15H2,1H3,(H,24,25)
InChIKeyCOYJQYQOMZMUCO-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.38
Rot. Bonds9

About 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid

4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid (PubChem CID 122033082) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid
PubChem CID122033082
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccccc1)C(CNCc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C21H26N2O2/c1-23(15-17-5-3-2-4-6-17)20(18-11-12-18)14-22-13-16-7-9-19(10-8-16)21(24)25/h2-10,18,20,22H,11-15H2,1H3,(H,24,25)
InChIKeyCOYJQYQOMZMUCO-UHFFFAOYSA-N
XLogP3.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]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

N-[2-[benzyl(methyl)amino]-2-cyclopropylethyl]but-2-ynamide
CID 146083738
1-[(2R)-2-[benzyl(methyl)amino]-2-cyclopropylethyl]-2,3-dimethylguanidine
CID 129399278
N-[1-[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 86798366
1-(2-amino-1-cyclopropylethyl)-3-benzyl-1-methylurea
CID 107654315
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid
CID 122019905
4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
CID 122002941
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
N-benzyl-N-(2-bromo-1-cyclopropylethyl)acetamide
CID 140734065
4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 60978207

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid (CID 122033082) is 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid is CN(Cc1ccccc1)C(CNCc1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid?
The InChIKey is COYJQYQOMZMUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-23(15-17-5-3-2-4-6-17)20(18-11-12-18)14-22-13-16-7-9-19(10-8-16)21(24)25/h2-10,18,20,22H,11-15H2,1H3,(H,24,25).
What are the key properties of 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid?
4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[benzyl(methyl)amino]-2-cyclopropylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).