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

C31H36N2O5S — CID 4178537

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4178537) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4178537
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide
• SMILES: CCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)CC2CCCO2)cc1
• InChI: InChI=1S/C31H36N2O5S/c1-2-3-6-23-9-12-25(13-10-23)31(35)33(19-26-7-4-15-36-26)21-30(34)32(20-27-8-5-16-39-27)18-24-11-14-28-29(17-24)38-22-37-28/h5,8-14,16-17,26H,2-4,6-7,15,18-22H2,1H3
• InChIKey: FXZGJUXAYPGKAE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide (CID 4178537) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide is CCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)CC2CCCO2)cc1.

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

The InChIKey is FXZGJUXAYPGKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-2-3-6-23-9-12-25(13-10-23)31(35)33(19-26-7-4-15-36-26)21-30(34)32(20-27-8-5-16-39-27)18-24-11-14-28-29(17-24)38-22-37-28/h5,8-14,16-17,26H,2-4,6-7,15,18-22H2,1H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 548.71 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4-butyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4178537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).