N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide

C28H40N2O6 — CID 130369132

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 130369132) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide
• PubChem CID: 130369132
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide
• SMILES: COc1ccc(OCCC(=O)N[C@H](CN(C)CC(C)C(C)C)[C@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C28H40N2O6/c1-19(2)20(3)17-30(4)18-24(28(32)21-6-11-25-26(16-21)36-15-14-35-25)29-27(31)12-13-34-23-9-7-22(33-5)8-10-23/h6-11,16,19-20,24,28,32H,12-15,17-18H2,1-5H3,(H,29,31)/t20?,24-,28-/m1/s1
• InChIKey: GMKQBOROAJQVMB-LSFQGWGSSA-N
• XLogP: 3.68
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 130369132) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)N[C@H](CN(C)CC(C)C(C)C)[C@H](O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The InChIKey is GMKQBOROAJQVMB-LSFQGWGSSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-19(2)20(3)17-30(4)18-24(28(32)21-6-11-25-26(16-21)36-15-14-35-25)29-27(31)12-13-34-23-9-7-22(33-5)8-10-23/h6-11,16,19-20,24,28,32H,12-15,17-18H2,1-5H3,(H,29,31)/t20?,24-,28-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 500.64 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 130369132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).