N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide

C31H37N3O6 — CID 4205901

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 4205901) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 4205901
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCc1ccc(C(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)cc1
• InChI: InChI=1S/C31H37N3O6/c1-2-24-6-9-26(10-7-24)31(36)33(13-4-12-32-14-17-37-18-15-32)22-30(35)34(21-27-5-3-16-38-27)20-25-8-11-28-29(19-25)40-23-39-28/h3,5-11,16,19H,2,4,12-15,17-18,20-23H2,1H3
• InChIKey: CDNNQIOMKOKXIJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 4205901) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide is CCc1ccc(C(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)cc1.

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

The InChIKey is CDNNQIOMKOKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-2-24-6-9-26(10-7-24)31(36)33(13-4-12-32-14-17-37-18-15-32)22-30(35)34(21-27-5-3-16-38-27)20-25-8-11-28-29(19-25)40-23-39-28/h3,5-11,16,19H,2,4,12-15,17-18,20-23H2,1H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 547.65 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 4205901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).