N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide

C30H36N2O7S — CID 5223252

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 5223252) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 5223252
• Molecular Formula: C30H36N2O7S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.22
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H36N2O7S/c1-4-37-15-6-13-32(30(34)23-9-11-26-28(18-23)39-21-38-26)20-29(33)31(19-24-7-5-16-40-24)14-12-22-8-10-25(35-2)27(17-22)36-3/h5,7-11,16-18H,4,6,12-15,19-21H2,1-3H3
• InChIKey: JRXMOSPVNOCJKW-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 5223252) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is JRXMOSPVNOCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-4-37-15-6-13-32(30(34)23-9-11-26-28(18-23)39-21-38-26)20-29(33)31(19-24-7-5-16-40-24)14-12-22-8-10-25(35-2)27(17-22)36-3/h5,7-11,16-18H,4,6,12-15,19-21H2,1-3H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 4.63, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5223252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).