N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide

C27H30N2O7S — CID 4536732

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide (PubChem CID 4536732) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
• PubChem CID: 4536732
• Molecular Formula: C27H30N2O7S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H30N2O7S/c1-32-11-10-28(27(31)22-8-7-20(33-2)14-24(22)34-3)17-26(30)29(16-21-5-4-12-37-21)15-19-6-9-23-25(13-19)36-18-35-23/h4-9,12-14H,10-11,15-18H2,1-3H3
• InChIKey: RFHKPGQCXLXDGZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide (CID 4536732) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(OC)cc1OC.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide?

The InChIKey is RFHKPGQCXLXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-32-11-10-28(27(31)22-8-7-20(33-2)14-24(22)34-3)17-26(30)29(16-21-5-4-12-37-21)15-19-6-9-23-25(13-19)36-18-35-23/h4-9,12-14H,10-11,15-18H2,1-3H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 526.61 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).