3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid

C23H24N2O3 — CID 166909603

IUPAC3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
SMILESCCOc1cccc(NCc2ccc(CNc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C23H24N2O3/c1-2-28-22-8-4-7-21(14-22)25-16-18-11-9-17(10-12-18)15-24-20-6-3-5-19(13-20)23(26)27/h3-14,24-25H,2,15-16H2,1H3,(H,26,27)
InChIKeyASRWGEPHNKFPBL-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.01
Rot. Bonds9

About 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid

3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid (PubChem CID 166909603) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
PubChem CID166909603
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
SMILESCCOc1cccc(NCc2ccc(CNc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C23H24N2O3/c1-2-28-22-8-4-7-21(14-22)25-16-18-11-9-17(10-12-18)15-24-20-6-3-5-19(13-20)23(26)27/h3-14,24-25H,2,15-16H2,1H3,(H,26,27)
InChIKeyASRWGEPHNKFPBL-UHFFFAOYSA-N
XLogP5.01
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]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-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
3-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874641
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103245688
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-ethoxy-N-(pyridin-4-ylmethyl)aniline
CID 54864999
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155531862
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid (CID 166909603) is 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid is CCOc1cccc(NCc2ccc(CNc3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid?
The InChIKey is ASRWGEPHNKFPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-2-28-22-8-4-7-21(14-22)25-16-18-11-9-17(10-12-18)15-24-20-6-3-5-19(13-20)23(26)27/h3-14,24-25H,2,15-16H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid?
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 166909603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).