4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid

C14H20N2O3 — CID 82322773

IUPAC4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)O)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H20N2O3/c1-4-15-12(9-13(17)18)14(19)10-5-7-11(8-6-10)16(2)3/h5-8,12,15H,4,9H2,1-3H3,(H,17,18)
InChIKeyVFHCAGGJWNFDFM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.39
Rot. Bonds7

About 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid

4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid (PubChem CID 82322773) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
PubChem CID82322773
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)O)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H20N2O3/c1-4-15-12(9-13(17)18)14(19)10-5-7-11(8-6-10)16(2)3/h5-8,12,15H,4,9H2,1-3H3,(H,17,18)
InChIKeyVFHCAGGJWNFDFM-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82349138
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
1-[4-(dimethylamino)phenyl]-3-methyl-2-(methylamino)butan-1-one
CID 143056091
2-(ethylamino)-1-(4-hydroxyphenyl)butan-1-one
CID 141149371
1-[4-(dimethylamino)phenyl]-2-(methylamino)propan-1-one
CID 83971810
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
4-(dimethylamino)-N-(1-hydroxypropyl)benzamide
CID 126643932

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid (CID 82322773) is 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid is CCNC(CC(=O)O)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid?
The InChIKey is VFHCAGGJWNFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-15-12(9-13(17)18)14(19)10-5-7-11(8-6-10)16(2)3/h5-8,12,15H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid?
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).