[5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate

C31H42N2O8 — CID 91496923

About [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate

[5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate (PubChem CID 91496923) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate
• PubChem CID: 91496923
• Molecular Formula: C31H42N2O8
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.29
• IUPAC Name: [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate
• SMILES: CCCCCCNCCC(=O)NC1c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)CC1COC(C)=O)OCO3
• InChI: InChI=1S/C31H42N2O8/c1-5-6-7-8-10-32-11-9-29(35)33-30-21(17-39-19(2)34)12-22(20-13-27(37-3)31(36)28(14-20)38-4)23-15-25-26(16-24(23)30)41-18-40-25/h13-16,21-22,30,32,36H,5-12,17-18H2,1-4H3,(H,33,35)
• InChIKey: MHTLDQLHHZZIEU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate?

The IUPAC name of [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate (CID 91496923) is [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate.

What is the SMILES notation for [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate?

The canonical SMILES for [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate is CCCCCCNCCC(=O)NC1c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)CC1COC(C)=O)OCO3.

What is the InChIKey of [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate?

The InChIKey is MHTLDQLHHZZIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-5-6-7-8-10-32-11-9-29(35)33-30-21(17-39-19(2)34)12-22(20-13-27(37-3)31(36)28(14-20)38-4)23-15-25-26(16-24(23)30)41-18-40-25/h13-16,21-22,30,32,36H,5-12,17-18H2,1-4H3,(H,33,35).

What are the key properties of [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate?

[5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate has a molecular weight of 570.68 g/mol, XLogP of 4.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate is sourced from PubChem (CID 91496923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).