2-cyano-3-(2-methoxyanilino)but-2-enamide

C12H13N3O2 — CID 4119494

IUPAC2-cyano-3-(2-methoxyanilino)but-2-enamide
SMILESCOc1ccccc1NC(C)=C(C#N)C(N)=O
InChIInChI=1S/C12H13N3O2/c1-8(9(7-13)12(14)16)15-10-5-3-4-6-11(10)17-2/h3-6,15H,1-2H3,(H2,14,16)
InChIKeyIYKJWPSPPIMEGK-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.39
Rot. Bonds4

About 2-cyano-3-(2-methoxyanilino)but-2-enamide

2-cyano-3-(2-methoxyanilino)but-2-enamide (PubChem CID 4119494) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-cyano-3-(2-methoxyanilino)but-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2-methoxyanilino)but-2-enamide
PubChem CID4119494
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-cyano-3-(2-methoxyanilino)but-2-enamide
SMILESCOc1ccccc1NC(C)=C(C#N)C(N)=O
InChIInChI=1S/C12H13N3O2/c1-8(9(7-13)12(14)16)15-10-5-3-4-6-11(10)17-2/h3-6,15H,1-2H3,(H2,14,16)
InChIKeyIYKJWPSPPIMEGK-UHFFFAOYSA-N
XLogP1.39
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyano-3-(2-methoxyanilino)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

Related Compounds

ethane;(2-methoxyphenyl)urea
CID 143063924
sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate
CID 6211848
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
CID 5182354
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate
CID 141219476
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-methoxyanilino)but-2-enamide?
The IUPAC name of 2-cyano-3-(2-methoxyanilino)but-2-enamide (CID 4119494) is 2-cyano-3-(2-methoxyanilino)but-2-enamide.
What is the SMILES notation for 2-cyano-3-(2-methoxyanilino)but-2-enamide?
The canonical SMILES for 2-cyano-3-(2-methoxyanilino)but-2-enamide is COc1ccccc1NC(C)=C(C#N)C(N)=O.
What is the InChIKey of 2-cyano-3-(2-methoxyanilino)but-2-enamide?
The InChIKey is IYKJWPSPPIMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(9(7-13)12(14)16)15-10-5-3-4-6-11(10)17-2/h3-6,15H,1-2H3,(H2,14,16).
What are the key properties of 2-cyano-3-(2-methoxyanilino)but-2-enamide?
2-cyano-3-(2-methoxyanilino)but-2-enamide has a molecular weight of 231.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-methoxyanilino)but-2-enamide is sourced from PubChem (CID 4119494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).