3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H48ClN3O3 — CID 67191243

About 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67191243) has the molecular formula C29H48ClN3O3 and a molecular weight of 522.17 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67191243
• Molecular Formula: C29H48ClN3O3
• Molecular Weight: 522.17 g/mol
• Exact Mass: 521.34
• IUPAC Name: 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(CCCCOC)(OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C29H48ClN3O3/c1-31-21-27(19-23-11-5-4-6-12-23)32-28(34)33-17-10-14-25(22-33)29(36-3,16-7-8-18-35-2)24-13-9-15-26(30)20-24/h9,13,15,20,23,25,27,31H,4-8,10-12,14,16-19,21-22H2,1-3H3,(H,32,34)
• InChIKey: NWQGAWSQDOCGAP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.17
LogP ≤ 5	5.98
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-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67191243) is 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(CCCCOC)(OC)c2cccc(Cl)c2)C1.

What is the InChIKey of 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is NWQGAWSQDOCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48ClN3O3/c1-31-21-27(19-23-11-5-4-6-12-23)32-28(34)33-17-10-14-25(22-33)29(36-3,16-7-8-18-35-2)24-13-9-15-26(30)20-24/h9,13,15,20,23,25,27,31H,4-8,10-12,14,16-19,21-22H2,1-3H3,(H,32,34).

What are the key properties of 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 522.17 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67191243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).