3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

C31H46ClN3O4 — CID 67191407

About 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (PubChem CID 67191407) has the molecular formula C31H46ClN3O4 and a molecular weight of 560.18 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67191407
• Molecular Formula: C31H46ClN3O4
• Molecular Weight: 560.18 g/mol
• Exact Mass: 559.32
• IUPAC Name: 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC(C)C)NC(=O)N1CCCC(C(O)(CCCCOC)c2cc(Cl)ccc2Oc2ccccc2)C1
• InChI: InChI=1S/C31H46ClN3O4/c1-23(2)19-26(21-33-3)34-30(36)35-17-10-11-24(22-35)31(37,16-8-9-18-38-4)28-20-25(32)14-15-29(28)39-27-12-6-5-7-13-27/h5-7,12-15,20,23-24,26,33,37H,8-11,16-19,21-22H2,1-4H3,(H,34,36)
• InChIKey: ABPQAYPJHMQBPB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
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 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (CID 67191407) is 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is CNCC(CC(C)C)NC(=O)N1CCCC(C(O)(CCCCOC)c2cc(Cl)ccc2Oc2ccccc2)C1.

What is the InChIKey of 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The InChIKey is ABPQAYPJHMQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN3O4/c1-23(2)19-26(21-33-3)34-30(36)35-17-10-11-24(22-35)31(37,16-8-9-18-38-4)28-20-25(32)14-15-29(28)39-27-12-6-5-7-13-27/h5-7,12-15,20,23-24,26,33,37H,8-11,16-19,21-22H2,1-4H3,(H,34,36).

What are the key properties of 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 560.18 g/mol, XLogP of 6.19, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67191407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).