4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide

C34H40N4 — CID 143014573

About 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide

4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide (PubChem CID 143014573) has the molecular formula C34H40N4 and a molecular weight of 504.72 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide.

Molecular Properties

• Compound Name: 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide
• PubChem CID: 143014573
• Molecular Formula: C34H40N4
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.33
• IUPAC Name: 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide
• SMILES: C/C=C(\C)N/C(CCC(c1ccc(-c2cccc(C#N)c2)cc1)C1CCN(Cc2ccccc2)CC1)=N\C
• InChI: InChI=1S/C34H40N4/c1-4-26(2)37-34(36-3)18-17-33(31-19-21-38(22-20-31)25-27-9-6-5-7-10-27)30-15-13-29(14-16-30)32-12-8-11-28(23-32)24-35/h4-16,23,31,33H,17-22,25H2,1-3H3,(H,36,37)/b26-4+
• InChIKey: WVBJUJYFDVDUQI-APJQVKJYSA-N
• XLogP: 7.54
• TPSA: 51.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide?

The IUPAC name of 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide (CID 143014573) is 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide.

What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide?

The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide is C/C=C(\C)N/C(CCC(c1ccc(-c2cccc(C#N)c2)cc1)C1CCN(Cc2ccccc2)CC1)=N\C.

What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide?

The InChIKey is WVBJUJYFDVDUQI-APJQVKJYSA-N. The full InChI is InChI=1S/C34H40N4/c1-4-26(2)37-34(36-3)18-17-33(31-19-21-38(22-20-31)25-27-9-6-5-7-10-27)30-15-13-29(14-16-30)32-12-8-11-28(23-32)24-35/h4-16,23,31,33H,17-22,25H2,1-3H3,(H,36,37)/b26-4+.

What are the key properties of 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide?

4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide has a molecular weight of 504.72 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzylpiperidin-4-yl)-N-[(E)-but-2-en-2-yl]-4-[4-(3-cyanophenyl)phenyl]-N'-methylbutanimidamide is sourced from PubChem (CID 143014573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).