N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide

About N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide

N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide (PubChem CID 59457107) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name	N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide
PubChem CID	59457107
Molecular Formula	C36H48N2O6
Molecular Weight	604.79 g/mol
Exact Mass	604.35
IUPAC Name	N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide
SMILES	COCCCCc1ccccc1N(C)C(=O)CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChI	InChI=1S/C36H48N2O6/c1-38(33-14-6-4-11-29(33)12-8-9-22-40-2)36(39)27-44-35-25-37-21-20-32(35)28-16-18-31(19-17-28)43-24-10-23-42-26-30-13-5-7-15-34(30)41-3/h4-7,11,13-19,32,35,37H,8-10,12,20-27H2,1-3H3/t32-,35+/m1/s1
InChIKey	XCOARSRNNAHYSB-LDNVYYCDSA-N
XLogP	5.78
TPSA	78.49 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	18
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide?

The IUPAC name of N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide (CID 59457107) is N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide is COCCCCc1ccccc1N(C)C(=O)CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1.

What is the InChIKey of N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide?

The InChIKey is XCOARSRNNAHYSB-LDNVYYCDSA-N. The full InChI is InChI=1S/C36H48N2O6/c1-38(33-14-6-4-11-29(33)12-8-9-22-40-2)36(39)27-44-35-25-37-21-20-32(35)28-16-18-31(19-17-28)43-24-10-23-42-26-30-13-5-7-15-34(30)41-3/h4-7,11,13-19,32,35,37H,8-10,12,20-27H2,1-3H3/t32-,35+/m1/s1.

What are the key properties of N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide?

N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide has a molecular weight of 604.79 g/mol, XLogP of 5.78, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxybutyl)phenyl]-2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 59457107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).