2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid

C28H26N2O3 — CID 69496588

IUPAC2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(-c2cccc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)n2)c1
InChIInChI=1S/C28H26N2O3/c1-3-19-10-11-24(28(31)32)25(15-19)26-8-5-9-27(30-26)33-23-13-18(2)12-22(16-23)21-7-4-6-20(14-21)17-29/h4-16H,3,17,29H2,1-2H3,(H,31,32)
InChIKeyLCVWDODXKRFQAR-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.24
Rot. Bonds7

About 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid (PubChem CID 69496588) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid
PubChem CID69496588
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(-c2cccc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)n2)c1
InChIInChI=1S/C28H26N2O3/c1-3-19-10-11-24(28(31)32)25(15-19)26-8-5-9-27(30-26)33-23-13-18(2)12-22(16-23)21-7-4-6-20(14-21)17-29/h4-16H,3,17,29H2,1-2H3,(H,31,32)
InChIKeyLCVWDODXKRFQAR-UHFFFAOYSA-N
XLogP6.24
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic 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

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride
CID 69496892
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride
CID 69496405
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid
CID 69496372
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]benzamide
CID 69496794
2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid
CID 69497026
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
CID 69496075
methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate
CID 69497132
3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
CID 69496734
2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496301
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496717
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496223
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496842

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid?
The IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid (CID 69496588) is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid.
What is the SMILES notation for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid?
The canonical SMILES for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)c(-c2cccc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)n2)c1.
What is the InChIKey of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid?
The InChIKey is LCVWDODXKRFQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-3-19-10-11-24(28(31)32)25(15-19)26-8-5-9-27(30-26)33-23-13-18(2)12-22(16-23)21-7-4-6-20(14-21)17-29/h4-16H,3,17,29H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid?
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid has a molecular weight of 438.53 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid is sourced from PubChem (CID 69496588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).