(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile

C33H37N5O — CID 108832740

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile (PubChem CID 108832740) has the molecular formula C33H37N5O and a molecular weight of 519.69 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
• PubChem CID: 108832740
• Molecular Formula: C33H37N5O
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.30
• IUPAC Name: (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
• SMILES: N#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C33H37N5O/c34-24-30(25-35-31-16-18-36(19-17-31)26-27-10-4-1-5-11-27)33(39)38-22-20-37(21-23-38)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,25,31-32,35H,16-23,26H2/b30-25-
• InChIKey: CIPAFEVMYOTCEC-JVCXMKTPSA-N
• XLogP: 4.58
• TPSA: 62.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile (CID 108832740) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile is N#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile?

The InChIKey is CIPAFEVMYOTCEC-JVCXMKTPSA-N. The full InChI is InChI=1S/C33H37N5O/c34-24-30(25-35-31-16-18-36(19-17-31)26-27-10-4-1-5-11-27)33(39)38-22-20-37(21-23-38)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,25,31-32,35H,16-23,26H2/b30-25-.

What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile?

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile has a molecular weight of 519.69 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 108832740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).