(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid

C13H15NO4 — CID 54874915

IUPAC(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCOc1ccccc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H15NO4/c1-14(12(15)7-8-13(16)17)9-10-18-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,16,17)/b8-7+
InChIKeyNEIRPJKJIUYTBQ-BQYQJAHWSA-N
MW249.27 g/mol
LogP1.16
Rot. Bonds6

About (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54874915) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
PubChem CID54874915
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCOc1ccccc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H15NO4/c1-14(12(15)7-8-13(16)17)9-10-18-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,16,17)/b8-7+
InChIKeyNEIRPJKJIUYTBQ-BQYQJAHWSA-N
XLogP1.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-oxo-N-(2-phenoxyethyl)butanamide
CID 54876649
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
5-hydroxy-N-methyl-N-(2-phenoxyethyl)pentanamide
CID 79199692
N-methyl-N-(2-phenoxyethyl)formamide
CID 64992361
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
N-methyl-N-(2-phenoxyethyl)thiophene-2-carboxamide
CID 60630814
2-tert-butylsulfanyl-N-methyl-N-(2-phenoxyethyl)acetamide
CID 78781233
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
2-(aminomethyl)-N,3-dimethyl-N-(2-phenoxyethyl)butanamide
CID 65229723
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid (CID 54874915) is (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid is CN(CCOc1ccccc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NEIRPJKJIUYTBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(12(15)7-8-13(16)17)9-10-18-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,16,17)/b8-7+.
What are the key properties of (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54874915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).