1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide

C37H46Cl2N2O6 — CID 68524797

About 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide

1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 68524797) has the molecular formula C37H46Cl2N2O6 and a molecular weight of 685.69 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 68524797
• Molecular Formula: C37H46Cl2N2O6
• Molecular Weight: 685.69 g/mol
• Exact Mass: 684.27
• IUPAC Name: 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide
• SMILES: COCCOc1cc(CCOC)cc(CNC(=O)C2CN(C3CC3)CCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
• InChI: InChI=1S/C37H46Cl2N2O6/c1-25-18-34(38)36(35(39)19-25)47-17-16-45-30-8-4-28(5-9-30)32-10-12-41(29-6-7-29)24-33(32)37(42)40-23-27-20-26(11-13-43-2)21-31(22-27)46-15-14-44-3/h4-5,8-9,18-22,29,32-33H,6-7,10-17,23-24H2,1-3H3,(H,40,42)
• InChIKey: ZUWMJBNNJCWSJD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.69
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide (CID 68524797) is 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide is COCCOc1cc(CCOC)cc(CNC(=O)C2CN(C3CC3)CCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1.

What is the InChIKey of 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide?

The InChIKey is ZUWMJBNNJCWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N2O6/c1-25-18-34(38)36(35(39)19-25)47-17-16-45-30-8-4-28(5-9-30)32-10-12-41(29-6-7-29)24-33(32)37(42)40-23-27-20-26(11-13-43-2)21-31(22-27)46-15-14-44-3/h4-5,8-9,18-22,29,32-33H,6-7,10-17,23-24H2,1-3H3,(H,40,42).

What are the key properties of 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide?

1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 685.69 g/mol, XLogP of 6.86, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 68524797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).