N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane

C36H58N2O4 — CID 159673739

About N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane

N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane (PubChem CID 159673739) has the molecular formula C36H58N2O4 and a molecular weight of 582.87 g/mol. Its IUPAC name is N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane.

Molecular Properties

• Compound Name: N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane
• PubChem CID: 159673739
• Molecular Formula: C36H58N2O4
• Molecular Weight: 582.87 g/mol
• Exact Mass: 582.44
• IUPAC Name: N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane
• SMILES: C.CCCCCCCCCCCCCCCC(=O)N[C@H](CN(C)Cc1ccccc1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H54N2O4.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-34(38)36-31(28-37(2)27-29-19-16-15-17-20-29)35(39)30-22-23-32-33(26-30)41-25-24-40-32;/h15-17,19-20,22-23,26,31,35,39H,3-14,18,21,24-25,27-28H2,1-2H3,(H,36,38);1H4/t31-,35-;/m1./s1
• InChIKey: MUIHQWFGACKSFT-CWOZATMYSA-N
• XLogP: 8.23
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.87
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
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 N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane?

The IUPAC name of N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane (CID 159673739) is N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane.

What is the SMILES notation for N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane?

The canonical SMILES for N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane is C.CCCCCCCCCCCCCCCC(=O)N[C@H](CN(C)Cc1ccccc1)[C@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane?

The InChIKey is MUIHQWFGACKSFT-CWOZATMYSA-N. The full InChI is InChI=1S/C35H54N2O4.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-34(38)36-31(28-37(2)27-29-19-16-15-17-20-29)35(39)30-22-23-32-33(26-30)41-25-24-40-32;/h15-17,19-20,22-23,26,31,35,39H,3-14,18,21,24-25,27-28H2,1-2H3,(H,36,38);1H4/t31-,35-;/m1./s1.

What are the key properties of N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane?

N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane has a molecular weight of 582.87 g/mol, XLogP of 8.23, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane is sourced from PubChem (CID 159673739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).