3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid

C19H22ClNO4 — CID 66541685

IUPAC3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(Cl)c(CNc2cc(C(=O)O)ccc2C)cc1OCC
InChIInChI=1S/C19H22ClNO4/c1-4-24-17-9-14(15(20)10-18(17)25-5-2)11-21-16-8-13(19(22)23)7-6-12(16)3/h6-10,21H,4-5,11H2,1-3H3,(H,22,23)
InChIKeyWUXAQOBVDXQQOJ-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.76
Rot. Bonds8

About 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid

3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 66541685) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID66541685
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(Cl)c(CNc2cc(C(=O)O)ccc2C)cc1OCC
InChIInChI=1S/C19H22ClNO4/c1-4-24-17-9-14(15(20)10-18(17)25-5-2)11-21-16-8-13(19(22)23)7-6-12(16)3/h6-10,21H,4-5,11H2,1-3H3,(H,22,23)
InChIKeyWUXAQOBVDXQQOJ-UHFFFAOYSA-N
XLogP4.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-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

3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid (CID 66541685) is 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid is CCOc1cc(Cl)c(CNc2cc(C(=O)O)ccc2C)cc1OCC.
What is the InChIKey of 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is WUXAQOBVDXQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-4-24-17-9-14(15(20)10-18(17)25-5-2)11-21-16-8-13(19(22)23)7-6-12(16)3/h6-10,21H,4-5,11H2,1-3H3,(H,22,23).
What are the key properties of 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 363.84 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 66541685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).