3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

C30H53N3O4 — CID 67189178

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

3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (PubChem CID 67189178) has the molecular formula C30H53N3O4 and a molecular weight of 519.77 g/mol. Its IUPAC name is 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67189178
• Molecular Formula: C30H53N3O4
• Molecular Weight: 519.77 g/mol
• Exact Mass: 519.40
• IUPAC Name: 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-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)c2ccccc2OCC(C)(C)C)C1
• InChI: InChI=1S/C30H53N3O4/c1-23(2)19-25(20-31-6)32-28(34)33-17-12-13-24(21-33)30(35,16-10-11-18-36-7)26-14-8-9-15-27(26)37-22-29(3,4)5/h8-9,14-15,23-25,31,35H,10-13,16-22H2,1-7H3,(H,32,34)
• InChIKey: MQQWRZWORPFLIT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.77
LogP ≤ 5	5.17
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-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (CID 67189178) is 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-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)c2ccccc2OCC(C)(C)C)C1.

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

The InChIKey is MQQWRZWORPFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O4/c1-23(2)19-25(20-31-6)32-28(34)33-17-12-13-24(21-33)30(35,16-10-11-18-36-7)26-14-8-9-15-27(26)37-22-29(3,4)5/h8-9,14-15,23-25,31,35H,10-13,16-22H2,1-7H3,(H,32,34).

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

3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 519.77 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(2,2-dimethylpropoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67189178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).