(Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide

C14H17N3O3 — CID 658795

IUPAC(Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide
SMILESCOc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC
InChIInChI=1S/C14H17N3O3/c1-9(11(7-15)14(16)18)17-8-10-4-5-12(19-2)13(6-10)20-3/h4-6,17H,8H2,1-3H3,(H2,16,18)/b11-9-
InChIKeyWDXWUJDVGIHLTH-LUAWRHEFSA-N
MW275.31 g/mol
LogP1.08
Rot. Bonds6

About (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide

(Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide (PubChem CID 658795) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide
PubChem CID658795
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide
SMILESCOc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC
InChIInChI=1S/C14H17N3O3/c1-9(11(7-15)14(16)18)17-8-10-4-5-12(19-2)13(6-10)20-3/h4-6,17H,8H2,1-3H3,(H2,16,18)/b11-9-
InChIKeyWDXWUJDVGIHLTH-LUAWRHEFSA-N
XLogP1.08
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide (CID 658795) is (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide is COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide?
The InChIKey is WDXWUJDVGIHLTH-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(11(7-15)14(16)18)17-8-10-4-5-12(19-2)13(6-10)20-3/h4-6,17H,8H2,1-3H3,(H2,16,18)/b11-9-.
What are the key properties of (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide?
(Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide has a molecular weight of 275.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(3,4-dimethoxyphenyl)methylamino]but-2-enamide is sourced from PubChem (CID 658795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).