[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H51N3O3 — CID 10282400

About [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10282400) has the molecular formula C39H51N3O3 and a molecular weight of 609.86 g/mol. Its IUPAC name is [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 10282400
• Molecular Formula: C39H51N3O3
• Molecular Weight: 609.86 g/mol
• Exact Mass: 609.39
• IUPAC Name: [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC(C(=O)c3ccccc3)CC2)CC1
• InChI: InChI=1S/C39H51N3O3/c1-39(45-38(44)40-36-21-13-12-20-35(36)32-16-8-6-9-17-32)24-30-42(31-25-39)27-15-5-3-2-4-14-26-41-28-22-34(23-29-41)37(43)33-18-10-7-11-19-33/h6-13,16-21,34H,2-5,14-15,22-31H2,1H3,(H,40,44)
• InChIKey: HQDWQZAIQDYLRR-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.86
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10282400) is [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC(C(=O)c3ccccc3)CC2)CC1.

What is the InChIKey of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is HQDWQZAIQDYLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O3/c1-39(45-38(44)40-36-21-13-12-20-35(36)32-16-8-6-9-17-32)24-30-42(31-25-39)27-15-5-3-2-4-14-26-41-28-22-34(23-29-41)37(43)33-18-10-7-11-19-33/h6-13,16-21,34H,2-5,14-15,22-31H2,1H3,(H,40,44).

What are the key properties of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 609.86 g/mol, XLogP of 8.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10282400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).