3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid

C19H21NO4 — CID 122033092

IUPAC3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cc(CN(Cc2cccc(C(=O)O)c2)C2CC2)ccc1O
InChIInChI=1S/C19H21NO4/c1-24-18-10-14(5-8-17(18)21)12-20(16-6-7-16)11-13-3-2-4-15(9-13)19(22)23/h2-5,8-10,16,21H,6-7,11-12H2,1H3,(H,22,23)
InChIKeyFZDJGRAJCKSAKT-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.26
Rot. Bonds7

About 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid

3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 122033092) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID122033092
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cc(CN(Cc2cccc(C(=O)O)c2)C2CC2)ccc1O
InChIInChI=1S/C19H21NO4/c1-24-18-10-14(5-8-17(18)21)12-20(16-6-7-16)11-13-3-2-4-15(9-13)19(22)23/h2-5,8-10,16,21H,6-7,11-12H2,1H3,(H,22,23)
InChIKeyFZDJGRAJCKSAKT-UHFFFAOYSA-N
XLogP3.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]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

3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
5-[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl]thiophene-3-carboxylic acid
CID 166275349
3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
CID 122029039
4-[[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-methoxyphenol
CID 75504406
4-[[cyclopropyl(pyrimidin-2-yl)amino]methyl]-2-methoxyphenol
CID 133497336
[3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 87023404
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
CID 122028876
1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 60577311
2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 136558066

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid (CID 122033092) is 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid is COc1cc(CN(Cc2cccc(C(=O)O)c2)C2CC2)ccc1O.
What is the InChIKey of 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is FZDJGRAJCKSAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-24-18-10-14(5-8-17(18)21)12-20(16-6-7-16)11-13-3-2-4-15(9-13)19(22)23/h2-5,8-10,16,21H,6-7,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).