N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide

C36H48N2O6 — CID 59457183

IUPACN-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(C)=O)c1cc(CO[C@H]2CNCC[C@@H]2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C
InChIInChI=1S/C36H48N2O6/c1-27-11-12-29(23-34(27)38(28(2)39)19-7-20-40-3)25-44-36-24-37-18-17-33(36)30-13-15-32(16-14-30)43-22-8-21-42-26-31-9-5-6-10-35(31)41-4/h5-6,9-16,23,33,36-37H,7-8,17-22,24-26H2,1-4H3/t33-,36+/m1/s1
InChIKeyBWAYIJIIQDGKKX-ILFWFZRHSA-N
MW604.79 g/mol
LogP6.04
Rot. Bonds17

About N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide

N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide (PubChem CID 59457183) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide
PubChem CID59457183
Molecular FormulaC36H48N2O6
Molecular Weight604.79 g/mol
Exact Mass604.35
IUPAC NameN-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(C)=O)c1cc(CO[C@H]2CNCC[C@@H]2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C
InChIInChI=1S/C36H48N2O6/c1-27-11-12-29(23-34(27)38(28(2)39)19-7-20-40-3)25-44-36-24-37-18-17-33(36)30-13-15-32(16-14-30)43-22-8-21-42-26-31-9-5-6-10-35(31)41-4/h5-6,9-16,23,33,36-37H,7-8,17-22,24-26H2,1-4H3/t33-,36+/m1/s1
InChIKeyBWAYIJIIQDGKKX-ILFWFZRHSA-N
XLogP6.04
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide (CID 59457183) is N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide is COCCCN(C(C)=O)c1cc(CO[C@H]2CNCC[C@@H]2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C.
What is the InChIKey of N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is BWAYIJIIQDGKKX-ILFWFZRHSA-N. The full InChI is InChI=1S/C36H48N2O6/c1-27-11-12-29(23-34(27)38(28(2)39)19-7-20-40-3)25-44-36-24-37-18-17-33(36)30-13-15-32(16-14-30)43-22-8-21-42-26-31-9-5-6-10-35(31)41-4/h5-6,9-16,23,33,36-37H,7-8,17-22,24-26H2,1-4H3/t33-,36+/m1/s1.
What are the key properties of N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide?
N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 604.79 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2-methylphenyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 59457183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).