4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile

C25H30N4 — CID 134513264

About 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile

4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 134513264) has the molecular formula C25H30N4 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
• PubChem CID: 134513264
• Molecular Formula: C25H30N4
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.25
• IUPAC Name: 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
• SMILES: C=N/N=C(\C)c1cc(C(=C)N2CCC(C3C=CC(C#N)=CC3)CC2)c(C)cc1C
• InChI: InChI=1S/C25H30N4/c1-17-14-18(2)25(15-24(17)19(3)28-27-5)20(4)29-12-10-23(11-13-29)22-8-6-21(16-26)7-9-22/h6-8,14-15,22-23H,4-5,9-13H2,1-3H3/b28-19+
• InChIKey: ICEUIFLYFREELF-TURZUDJPSA-N
• XLogP: 5.44
• TPSA: 51.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?

The IUPAC name of 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 134513264) is 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile.

What is the SMILES notation for 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?

The canonical SMILES for 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile is C=N/N=C(\C)c1cc(C(=C)N2CCC(C3C=CC(C#N)=CC3)CC2)c(C)cc1C.

What is the InChIKey of 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?

The InChIKey is ICEUIFLYFREELF-TURZUDJPSA-N. The full InChI is InChI=1S/C25H30N4/c1-17-14-18(2)25(15-24(17)19(3)28-27-5)20(4)29-12-10-23(11-13-29)22-8-6-21(16-26)7-9-22/h6-8,14-15,22-23H,4-5,9-13H2,1-3H3/b28-19+.

What are the key properties of 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?

4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 386.54 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 134513264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).