(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile

C33H36N4O — CID 108832524

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile (PubChem CID 108832524) has the molecular formula C33H36N4O and a molecular weight of 504.68 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile
• PubChem CID: 108832524
• Molecular Formula: C33H36N4O
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.29
• IUPAC Name: (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile
• SMILES: CC(N/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C33H36N4O/c1-25(29-17-16-26-10-8-9-15-30(26)22-29)35-24-31(23-34)33(38)37-20-18-36(19-21-37)32(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-7,11-14,16-17,22,24-25,32,35H,8-10,15,18-21H2,1H3/b31-24-
• InChIKey: JAGLAIUCWLVXMM-QLTSDVKISA-N
• XLogP: 5.56
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
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)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile (CID 108832524) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile is CC(N/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)CCCC2.

What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile?

The InChIKey is JAGLAIUCWLVXMM-QLTSDVKISA-N. The full InChI is InChI=1S/C33H36N4O/c1-25(29-17-16-26-10-8-9-15-30(26)22-29)35-24-31(23-34)33(38)37-20-18-36(19-21-37)32(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-7,11-14,16-17,22,24-25,32,35H,8-10,15,18-21H2,1H3/b31-24-.

What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile?

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile has a molecular weight of 504.68 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)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108832524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).