N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide

C26H35ClN2O2 — CID 76641086

About N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide (PubChem CID 76641086) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
• PubChem CID: 76641086
• Molecular Formula: C26H35ClN2O2
• Molecular Weight: 443.03 g/mol
• Exact Mass: 442.24
• IUPAC Name: N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
• SMILES: CCC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(CC)c1)C1CCCNC1
• InChI: InChI=1S/C26H35ClN2O2/c1-3-19-9-5-10-20(17-19)25-22(12-6-13-23(25)27)26(31,21-11-7-15-28-18-21)14-8-16-29-24(30)4-2/h5-6,9-10,12-13,17,21,28,31H,3-4,7-8,11,14-16,18H2,1-2H3,(H,29,30)
• InChIKey: BJKMQXVETYXPNP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide?

The IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide (CID 76641086) is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide.

What is the SMILES notation for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide?

The canonical SMILES for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide is CCC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(CC)c1)C1CCCNC1.

What is the InChIKey of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide?

The InChIKey is BJKMQXVETYXPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-3-19-9-5-10-20(17-19)25-22(12-6-13-23(25)27)26(31,21-11-7-15-28-18-21)14-8-16-29-24(30)4-2/h5-6,9-10,12-13,17,21,28,31H,3-4,7-8,11,14-16,18H2,1-2H3,(H,29,30).

What are the key properties of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide?

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide has a molecular weight of 443.03 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide is sourced from PubChem (CID 76641086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).