(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid

C15H19NO3 — CID 115177305

IUPAC(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
SMILESCCc1ccc(CCN(C)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-3-12-4-6-13(7-5-12)10-11-16(2)14(17)8-9-15(18)19/h4-9H,3,10-11H2,1-2H3,(H,18,19)/b9-8+
InChIKeyUJWNIVZRQMXWIV-CMDGGOBGSA-N
MW261.32 g/mol
LogP1.89
Rot. Bonds6

About (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid (PubChem CID 115177305) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
PubChem CID115177305
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
SMILESCCc1ccc(CCN(C)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-3-12-4-6-13(7-5-12)10-11-16(2)14(17)8-9-15(18)19/h4-9H,3,10-11H2,1-2H3,(H,18,19)/b9-8+
InChIKeyUJWNIVZRQMXWIV-CMDGGOBGSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic 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

(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
1-[2-(4-ethylphenyl)ethyl]-1-methylurea
CID 115168590
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide
CID 115176585
N-[2-(4-ethylphenyl)ethyl]-1-(hydroxymethyl)-N-methylcyclopropane-1-carboxamide
CID 115182438
N-[2-(4-chlorophenyl)ethyl]-N-methyl-2-oxoacetamide
CID 115166656
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
CID 77017356
N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 60630863

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid (CID 115177305) is (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid is CCc1ccc(CCN(C)C(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is UJWNIVZRQMXWIV-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-12-4-6-13(7-5-12)10-11-16(2)14(17)8-9-15(18)19/h4-9H,3,10-11H2,1-2H3,(H,18,19)/b9-8+.
What are the key properties of (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).