1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea

C33H42ClN3O3 — CID 10995329

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea (PubChem CID 10995329) has the molecular formula C33H42ClN3O3 and a molecular weight of 564.17 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea.

Molecular Properties

• Compound Name: 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea
• PubChem CID: 10995329
• Molecular Formula: C33H42ClN3O3
• Molecular Weight: 564.17 g/mol
• Exact Mass: 563.29
• IUPAC Name: 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea
• SMILES: O=C(NCCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H42ClN3O3/c34-30-16-14-29(15-17-30)33(40)19-23-37(24-20-33)22-9-18-32(27-10-3-1-4-11-27,28-12-5-2-6-13-28)26-36-31(39)35-21-7-8-25-38/h1-6,10-17,38,40H,7-9,18-26H2,(H2,35,36,39)
• InChIKey: XKODNICTPMTYQO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.17
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea?

The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea (CID 10995329) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea.

What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea?

The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea is O=C(NCCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea?

The InChIKey is XKODNICTPMTYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O3/c34-30-16-14-29(15-17-30)33(40)19-23-37(24-20-33)22-9-18-32(27-10-3-1-4-11-27,28-12-5-2-6-13-28)26-36-31(39)35-21-7-8-25-38/h1-6,10-17,38,40H,7-9,18-26H2,(H2,35,36,39).

What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea?

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea has a molecular weight of 564.17 g/mol, XLogP of 5.46, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(4-hydroxybutyl)urea is sourced from PubChem (CID 10995329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).