4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide

C35H46N2O7 — CID 91419292

About 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide

4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide (PubChem CID 91419292) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide
• PubChem CID: 91419292
• Molecular Formula: C35H46N2O7
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.33
• IUPAC Name: 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide
• SMILES: COCCCOCc1cc(C(O)C2CNCCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C(N)=O
• InChI: InChI=1S/C35H46N2O7/c1-40-17-5-18-43-24-28-21-26(11-14-31(28)35(36)39)34(38)32-22-37-16-15-30(32)25-9-12-29(13-10-25)44-20-6-19-42-23-27-7-3-4-8-33(27)41-2/h3-4,7-14,21,30,32,34,37-38H,5-6,15-20,22-24H2,1-2H3,(H2,36,39)
• InChIKey: UQURVGCIMQJJAS-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide?

The IUPAC name of 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide (CID 91419292) is 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide.

What is the SMILES notation for 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide?

The canonical SMILES for 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide is COCCCOCc1cc(C(O)C2CNCCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C(N)=O.

What is the InChIKey of 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide?

The InChIKey is UQURVGCIMQJJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O7/c1-40-17-5-18-43-24-28-21-26(11-14-31(28)35(36)39)34(38)32-22-37-16-15-30(32)25-9-12-29(13-10-25)44-20-6-19-42-23-27-7-3-4-8-33(27)41-2/h3-4,7-14,21,30,32,34,37-38H,5-6,15-20,22-24H2,1-2H3,(H2,36,39).

What are the key properties of 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide?

4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide has a molecular weight of 606.76 g/mol, XLogP of 4.76, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl]-2-(3-methoxypropoxymethyl)benzamide is sourced from PubChem (CID 91419292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).