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

C31H36N2O6 — CID 42664642

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

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42664642) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42664642
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)CC2CCCO2)cc1
• InChI: InChI=1S/C31H36N2O6/c1-31(2,3)24-11-9-23(10-12-24)30(35)33(19-26-7-5-15-37-26)20-29(34)32(18-25-6-4-14-36-25)17-22-8-13-27-28(16-22)39-21-38-27/h4,6,8-14,16,26H,5,7,15,17-21H2,1-3H3
• InChIKey: PAHDIUUCGGTROC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.16
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(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide (CID 42664642) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide is CC(C)(C)c1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)CC2CCCO2)cc1.

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

The InChIKey is PAHDIUUCGGTROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-31(2,3)24-11-9-23(10-12-24)30(35)33(19-26-7-5-15-37-26)20-29(34)32(18-25-6-4-14-36-25)17-22-8-13-27-28(16-22)39-21-38-27/h4,6,8-14,16,26H,5,7,15,17-21H2,1-3H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 532.64 g/mol, XLogP of 5.16, 9 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(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42664642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).