(E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide

C15H19N3O4 — CID 3236465

IUPAC(E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide
SMILESCOc1cc(CN/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C15H19N3O4/c1-9(11(7-16)15(17)19)18-8-10-5-12(20-2)14(22-4)13(6-10)21-3/h5-6,18H,8H2,1-4H3,(H2,17,19)/b11-9+
InChIKeyURGRWBAQWQWSPE-PKNBQFBNSA-N
MW305.33 g/mol
LogP1.08
Rot. Bonds7

About (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide

(E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide (PubChem CID 3236465) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide
PubChem CID3236465
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide
SMILESCOc1cc(CN/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C15H19N3O4/c1-9(11(7-16)15(17)19)18-8-10-5-12(20-2)14(22-4)13(6-10)21-3/h5-6,18H,8H2,1-4H3,(H2,17,19)/b11-9+
InChIKeyURGRWBAQWQWSPE-PKNBQFBNSA-N
XLogP1.08
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide (CID 3236465) is (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide is COc1cc(CN/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC.
What is the InChIKey of (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide?
The InChIKey is URGRWBAQWQWSPE-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9(11(7-16)15(17)19)18-8-10-5-12(20-2)14(22-4)13(6-10)21-3/h5-6,18H,8H2,1-4H3,(H2,17,19)/b11-9+.
What are the key properties of (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide?
(E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide has a molecular weight of 305.33 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[(3,4,5-trimethoxyphenyl)methylamino]but-2-enamide is sourced from PubChem (CID 3236465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).