4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile

C28H33N3 — CID 138718034

About 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile

4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile (PubChem CID 138718034) has the molecular formula C28H33N3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile
• PubChem CID: 138718034
• Molecular Formula: C28H33N3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.27
• IUPAC Name: 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile
• SMILES: C=C(c1ccc(C)c(/C(C)=C(\C)N=C(C)C)c1)N1CCC(c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C28H33N3/c1-19(2)30-22(5)21(4)28-17-27(10-7-20(28)3)23(6)31-15-13-26(14-16-31)25-11-8-24(18-29)9-12-25/h7-12,17,26H,6,13-16H2,1-5H3/b22-21+
• InChIKey: OIHGLHWKDUXCAJ-QURGRASLSA-N
• XLogP: 6.95
• TPSA: 39.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile?

The IUPAC name of 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile (CID 138718034) is 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile?

The canonical SMILES for 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile is C=C(c1ccc(C)c(/C(C)=C(\C)N=C(C)C)c1)N1CCC(c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile?

The InChIKey is OIHGLHWKDUXCAJ-QURGRASLSA-N. The full InChI is InChI=1S/C28H33N3/c1-19(2)30-22(5)21(4)28-17-27(10-7-20(28)3)23(6)31-15-13-26(14-16-31)25-11-8-24(18-29)9-12-25/h7-12,17,26H,6,13-16H2,1-5H3/b22-21+.

What are the key properties of 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile?

4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile has a molecular weight of 411.59 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[4-methyl-3-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]phenyl]ethenyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 138718034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).