3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid

C24H25N3O4 — CID 11750484

IUPAC3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid
SMILESCc1cnccc1C(=O)Nc1ccc(-c2cc(OCCC(=O)O)ccc2N(C)C)cc1
InChIInChI=1S/C24H25N3O4/c1-16-15-25-12-10-20(16)24(30)26-18-6-4-17(5-7-18)21-14-19(31-13-11-23(28)29)8-9-22(21)27(2)3/h4-10,12,14-15H,11,13H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyYQKJCMAWRUYOCY-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.23
Rot. Bonds8

About 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid

3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid (PubChem CID 11750484) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid
PubChem CID11750484
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid
SMILESCc1cnccc1C(=O)Nc1ccc(-c2cc(OCCC(=O)O)ccc2N(C)C)cc1
InChIInChI=1S/C24H25N3O4/c1-16-15-25-12-10-20(16)24(30)26-18-6-4-17(5-7-18)21-14-19(31-13-11-23(28)29)8-9-22(21)27(2)3/h4-10,12,14-15H,11,13H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyYQKJCMAWRUYOCY-UHFFFAOYSA-N
XLogP4.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic 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-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid
CID 161378190
3-methyl-N-[4-[2-methyl-5-(1,3-oxazol-4-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 11559715
3-methyl-N-[4-(2-methyl-5-methylperoxythiophen-3-yl)phenyl]pyridine-4-carboxamide
CID 143518217
N-(4-fluorophenyl)-3-methylpyridine-4-carboxamide
CID 110858696
3-methyl-N-[4-[2-methyl-5-(4H-triazol-5-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 146926080
3-chloro-N-(4-propoxyphenyl)pyridine-4-carboxamide
CID 66483370
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241
N-[4-(2,5-dimethylphenyl)phenyl]-3-methylpyridine-4-carboxamide;N-[4-(2-methoxy-5-methylphenyl)phenyl]-3-methylpyridine-4-carboxamide;4-methylthiadiazole-5-carboxylic acid
CID 160525731
N-(3-chloro-4-fluorophenyl)-3-methylpyridine-4-carboxamide
CID 110859368
4-(dimethylamino)-3-fluoro-N-(4-pyrazin-2-yloxyphenyl)benzamide
CID 47783535
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
N-[4-(3-chloro-6-methoxy-3,4-dihydropyridin-5-yl)phenyl]-3-methylpyridine-4-carboxamide
CID 143273458

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid (CID 11750484) is 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid is Cc1cnccc1C(=O)Nc1ccc(-c2cc(OCCC(=O)O)ccc2N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid?
The InChIKey is YQKJCMAWRUYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-15-25-12-10-20(16)24(30)26-18-6-4-17(5-7-18)21-14-19(31-13-11-23(28)29)8-9-22(21)27(2)3/h4-10,12,14-15H,11,13H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid?
3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 11750484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).