2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid

C25H26N2O5 — CID 4749709

IUPAC2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
SMILESCOc1ccc(CCNC(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C25H26N2O5/c1-31-20-11-7-18(8-12-20)15-16-26-23(25(29)30)17-24(28)27-19-9-13-22(14-10-19)32-21-5-3-2-4-6-21/h2-14,23,26H,15-17H2,1H3,(H,27,28)(H,29,30)
InChIKeyBGMBNQXETBFUGX-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.10
Rot. Bonds11

About 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid

2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid (PubChem CID 4749709) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
PubChem CID4749709
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
SMILESCOc1ccc(CCNC(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C25H26N2O5/c1-31-20-11-7-18(8-12-20)15-16-26-23(25(29)30)17-24(28)27-19-9-13-22(14-10-19)32-21-5-3-2-4-6-21/h2-14,23,26H,15-17H2,1H3,(H,27,28)(H,29,30)
InChIKeyBGMBNQXETBFUGX-UHFFFAOYSA-N
XLogP4.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)propanamide
CID 109025969
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 2140619
4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid
CID 66491367
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
N-(4-methoxyphenyl)-3-(4-phenoxyanilino)propanamide
CID 109039635
N-[2-(4-methoxyphenyl)ethyl]-N'-phenylpropanediamide
CID 108948790
3-(4-methoxyanilino)-N-(4-phenoxyphenyl)propanamide
CID 109039699

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid (CID 4749709) is 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid is COc1ccc(CCNC(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid?
The InChIKey is BGMBNQXETBFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-31-20-11-7-18(8-12-20)15-16-26-23(25(29)30)17-24(28)27-19-9-13-22(14-10-19)32-21-5-3-2-4-6-21/h2-14,23,26H,15-17H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid?
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid has a molecular weight of 434.49 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid is sourced from PubChem (CID 4749709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).