[3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone

C34H43ClN2O3 — CID 68517280

About [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone

[3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone (PubChem CID 68517280) has the molecular formula C34H43ClN2O3 and a molecular weight of 563.18 g/mol. Its IUPAC name is [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone
• PubChem CID: 68517280
• Molecular Formula: C34H43ClN2O3
• Molecular Weight: 563.18 g/mol
• Exact Mass: 562.30
• IUPAC Name: [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone
• SMILES: CNCc1ccc(C(=O)N2CCCC(C(O)(CCCCOC)c3cccc(Cl)c3Cc3cccc(C)c3)C2)cc1
• InChI: InChI=1S/C34H43ClN2O3/c1-25-9-6-10-27(21-25)22-30-31(12-7-13-32(30)35)34(39,18-4-5-20-40-3)29-11-8-19-37(24-29)33(38)28-16-14-26(15-17-28)23-36-2/h6-7,9-10,12-17,21,29,36,39H,4-5,8,11,18-20,22-24H2,1-3H3
• InChIKey: UYXHNEHERSGBAA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.18
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
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 [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone?

The IUPAC name of [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone (CID 68517280) is [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone.

What is the SMILES notation for [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone?

The canonical SMILES for [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone is CNCc1ccc(C(=O)N2CCCC(C(O)(CCCCOC)c3cccc(Cl)c3Cc3cccc(C)c3)C2)cc1.

What is the InChIKey of [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone?

The InChIKey is UYXHNEHERSGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN2O3/c1-25-9-6-10-27(21-25)22-30-31(12-7-13-32(30)35)34(39,18-4-5-20-40-3)29-11-8-19-37(24-29)33(38)28-16-14-26(15-17-28)23-36-2/h6-7,9-10,12-17,21,29,36,39H,4-5,8,11,18-20,22-24H2,1-3H3.

What are the key properties of [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone?

[3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone has a molecular weight of 563.18 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[4-(methylaminomethyl)phenyl]methanone is sourced from PubChem (CID 68517280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).