3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid

C24H25N3O4 — CID 110077157

IUPAC3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid
SMILESCOc1ccc(Nc2ncccc2C(=O)N(CCC(=O)O)CCc2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-31-20-11-9-19(10-12-20)26-23-21(8-5-15-25-23)24(30)27(17-14-22(28)29)16-13-18-6-3-2-4-7-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,26)(H,28,29)
InChIKeyPJGANZXMJCLAKQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.99
Rot. Bonds10

About 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid

3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 110077157) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid
PubChem CID110077157
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid
SMILESCOc1ccc(Nc2ncccc2C(=O)N(CCC(=O)O)CCc2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-31-20-11-9-19(10-12-20)26-23-21(8-5-15-25-23)24(30)27(17-14-22(28)29)16-13-18-6-3-2-4-7-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,26)(H,28,29)
InChIKeyPJGANZXMJCLAKQ-UHFFFAOYSA-N
XLogP3.99
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,3-difluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid
CID 110165732
2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid
CID 110165495
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428607
N-(3,4-dichlorophenyl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 23632726
3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride
CID 66937002
2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 90681001
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
CID 129455052
2-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 44759391
4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 122022550
3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428929
N-ethyl-2,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 54790307

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid (CID 110077157) is 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid is COc1ccc(Nc2ncccc2C(=O)N(CCC(=O)O)CCc2ccccc2)cc1.
What is the InChIKey of 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is PJGANZXMJCLAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-31-20-11-9-19(10-12-20)26-23-21(8-5-15-25-23)24(30)27(17-14-22(28)29)16-13-18-6-3-2-4-7-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid?
3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 110077157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).