(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

C30H32N4O — CID 108820568

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108820568) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 108820568
• Molecular Formula: C30H32N4O
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.26
• IUPAC Name: (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CC(C)c1ccc(NC(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H32N4O/c1-23(2)24-13-15-28(16-14-24)32-30(35)27(21-31)22-33-17-19-34(20-18-33)29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,22-23,29H,17-20H2,1-2H3,(H,32,35)/b27-22-
• InChIKey: RRTCDMLLLCJWLX-QYQHSDTDSA-N
• XLogP: 5.56
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 108820568) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)/C(C#N)=C\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.

What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is RRTCDMLLLCJWLX-QYQHSDTDSA-N. The full InChI is InChI=1S/C30H32N4O/c1-23(2)24-13-15-28(16-14-24)32-30(35)27(21-31)22-33-17-19-34(20-18-33)29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,22-23,29H,17-20H2,1-2H3,(H,32,35)/b27-22-.

What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 464.61 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108820568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).