4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C38H50N4O3 — CID 175897025

About 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 175897025) has the molecular formula C38H50N4O3 and a molecular weight of 610.84 g/mol. Its IUPAC name is 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 175897025
• Molecular Formula: C38H50N4O3
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.39
• IUPAC Name: 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COCCOc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(N)=O)cc5)CC4)C3)C(c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C38H50N4O3/c1-28(2)34-6-4-5-7-35(34)36-27-40(26-29-8-14-33(15-9-29)45-23-22-44-3)20-21-42(36)32-24-38(25-32)16-18-41(19-17-38)31-12-10-30(11-13-31)37(39)43/h4-15,28,32,36H,16-27H2,1-3H3,(H2,39,43)
• InChIKey: XXRWFNBKCGDEKC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 175897025) is 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COCCOc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(N)=O)cc5)CC4)C3)C(c3ccccc3C(C)C)C2)cc1.

What is the InChIKey of 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is XXRWFNBKCGDEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O3/c1-28(2)34-6-4-5-7-35(34)36-27-40(26-29-8-14-33(15-9-29)45-23-22-44-3)20-21-42(36)32-24-38(25-32)16-18-41(19-17-38)31-12-10-30(11-13-31)37(39)43/h4-15,28,32,36H,16-27H2,1-3H3,(H2,39,43).

What are the key properties of 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 610.84 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 175897025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).