4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

C36H46N4O3 — CID 3994416

About 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 3994416) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 3994416
• Molecular Formula: C36H46N4O3
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.36
• IUPAC Name: 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• SMILES: CCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)N3CCCCC3)c2)cc1
• InChI: InChI=1S/C36H46N4O3/c1-3-4-5-7-12-28-15-17-29(18-16-28)35(41)37-30-19-20-32(31(27-30)36(42)40-21-10-6-11-22-40)38-23-25-39(26-24-38)33-13-8-9-14-34(33)43-2/h8-9,13-20,27H,3-7,10-12,21-26H2,1-2H3,(H,37,41)
• InChIKey: HROAHGPOEQFUIA-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (CID 3994416) is 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is CCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)N3CCCCC3)c2)cc1.

What is the InChIKey of 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The InChIKey is HROAHGPOEQFUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-3-4-5-7-12-28-15-17-29(18-16-28)35(41)37-30-19-20-32(31(27-30)36(42)40-21-10-6-11-22-40)38-23-25-39(26-24-38)33-13-8-9-14-34(33)43-2/h8-9,13-20,27H,3-7,10-12,21-26H2,1-2H3,(H,37,41).

What are the key properties of 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 582.79 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 3994416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).