4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C18H18N4O — CID 87761682

IUPAC4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCO/N=C(\C)c1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1
InChIInChI=1S/C18H18N4O/c1-11(22-23-4)14-6-5-7-15(8-14)18-16(9-19)12(2)21-13(3)17(18)10-20/h5-8,18,21H,1-4H3/b22-11+
InChIKeyMVFSZPXZNKSDNF-SSDVNMTOSA-N
MW306.37 g/mol
LogP3.34
Rot. Bonds3

About 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 87761682) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID87761682
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCO/N=C(\C)c1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1
InChIInChI=1S/C18H18N4O/c1-11(22-23-4)14-6-5-7-15(8-14)18-16(9-19)12(2)21-13(3)17(18)10-20/h5-8,18,21H,1-4H3/b22-11+
InChIKeyMVFSZPXZNKSDNF-SSDVNMTOSA-N
XLogP3.34
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile 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 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 87761682) is 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is CO/N=C(\C)c1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1.
What is the InChIKey of 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is MVFSZPXZNKSDNF-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H18N4O/c1-11(22-23-4)14-6-5-7-15(8-14)18-16(9-19)12(2)21-13(3)17(18)10-20/h5-8,18,21H,1-4H3/b22-11+.
What are the key properties of 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 87761682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).