N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide

C27H36N2O4S — CID 4162261

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide (PubChem CID 4162261) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide
• PubChem CID: 4162261
• Molecular Formula: C27H36N2O4S
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.24
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCCCCCCC
• InChI: InChI=1S/C27H36N2O4S/c1-3-5-6-7-8-9-12-26(30)28(15-4-2)20-27(31)29(19-23-11-10-16-34-23)18-22-13-14-24-25(17-22)33-21-32-24/h4,10-11,13-14,16-17H,2-3,5-9,12,15,18-21H2,1H3
• InChIKey: ZRFMVHLENOVBQD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide (CID 4162261) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCCCCCCC.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide?

The InChIKey is ZRFMVHLENOVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-3-5-6-7-8-9-12-26(30)28(15-4-2)20-27(31)29(19-23-11-10-16-34-23)18-22-13-14-24-25(17-22)33-21-32-24/h4,10-11,13-14,16-17H,2-3,5-9,12,15,18-21H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide has a molecular weight of 484.66 g/mol, XLogP of 5.77, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide is sourced from PubChem (CID 4162261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).