(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide

C13H17NO — CID 688020

IUPAC(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
SMILESC/C=C/C(=O)N(CC)c1ccccc1C
InChIInChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
InChIKeyDNTGGZPQPQTDQF-XBXARRHUSA-N
MW203.28 g/mol
LogP2.92
Rot. Bonds3

About (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide

(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide (PubChem CID 688020) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
PubChem CID688020
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
SMILESC/C=C/C(=O)N(CC)c1ccccc1C
InChIInChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
InChIKeyDNTGGZPQPQTDQF-XBXARRHUSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide?
The IUPAC name of (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide (CID 688020) is (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide is C/C=C/C(=O)N(CC)c1ccccc1C.
What is the InChIKey of (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide?
The InChIKey is DNTGGZPQPQTDQF-XBXARRHUSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+.
What are the key properties of (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide?
(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide has a molecular weight of 203.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide is sourced from PubChem (CID 688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).