bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate

C60H74N8O3 — CID 173375719

About bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate

bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate (PubChem CID 173375719) has the molecular formula C60H74N8O3 and a molecular weight of 955.31 g/mol. Its IUPAC name is bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate.

Molecular Properties

• Compound Name: bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate
• PubChem CID: 173375719
• Molecular Formula: C60H74N8O3
• Molecular Weight: 955.31 g/mol
• Exact Mass: 954.59
• IUPAC Name: bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate
• SMILES: CC1CN(C(c2ccccc2)c2ccccc2)CCN1CCCCNC(=O)C=Cc1cccnc1.CC1CN(C(c2ccccc2)c2ccccc2)CCN1CCCCNC(=O)C=Cc1cccnc1.O
• InChI: InChI=1S/2C30H36N4O.H2O/c2*1-25-24-34(30(27-12-4-2-5-13-27)28-14-6-3-7-15-28)22-21-33(25)20-9-8-19-32-29(35)17-16-26-11-10-18-31-23-26;/h2*2-7,10-18,23,25,30H,8-9,19-22,24H2,1H3,(H,32,35);1H2
• InChIKey: QFYGMPNPQJEQEZ-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 128.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.31
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate?

The IUPAC name of bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate (CID 173375719) is bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate.

What is the SMILES notation for bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate?

The canonical SMILES for bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate is CC1CN(C(c2ccccc2)c2ccccc2)CCN1CCCCNC(=O)C=Cc1cccnc1.CC1CN(C(c2ccccc2)c2ccccc2)CCN1CCCCNC(=O)C=Cc1cccnc1.O.

What is the InChIKey of bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate?

The InChIKey is QFYGMPNPQJEQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H36N4O.H2O/c2*1-25-24-34(30(27-12-4-2-5-13-27)28-14-6-3-7-15-28)22-21-33(25)20-9-8-19-32-29(35)17-16-26-11-10-18-31-23-26;/h2*2-7,10-18,23,25,30H,8-9,19-22,24H2,1H3,(H,32,35);1H2.

What are the key properties of bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate?

bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate has a molecular weight of 955.31 g/mol, XLogP of 8.75, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate is sourced from PubChem (CID 173375719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).