N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide

C25H25BrN2O5 — CID 4179115

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide (PubChem CID 4179115) has the molecular formula C25H25BrN2O5 and a molecular weight of 513.39 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
• PubChem CID: 4179115
• Molecular Formula: C25H25BrN2O5
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.09
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H25BrN2O5/c1-17(2)28(25(30)19-6-8-20(26)9-7-19)15-24(29)27(14-21-4-3-11-31-21)13-18-5-10-22-23(12-18)33-16-32-22/h3-12,17H,13-16H2,1-2H3
• InChIKey: NGBOOQPZXVGSDI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide (CID 4179115) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc(Br)cc1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?

The InChIKey is NGBOOQPZXVGSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O5/c1-17(2)28(25(30)19-6-8-20(26)9-7-19)15-24(29)27(14-21-4-3-11-31-21)13-18-5-10-22-23(12-18)33-16-32-22/h3-12,17H,13-16H2,1-2H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide has a molecular weight of 513.39 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-bromo-N-propan-2-ylbenzamide is sourced from PubChem (CID 4179115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).