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

C26H27BrN2O5 — CID 5186696

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide (PubChem CID 5186696) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
• PubChem CID: 5186696
• Molecular Formula: C26H27BrN2O5
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.11
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)o1
• InChI: InChI=1S/C26H27BrN2O5/c1-17(2)29(26(31)20-6-8-21(27)9-7-20)15-25(30)28(14-22-10-4-18(3)34-22)13-19-5-11-23-24(12-19)33-16-32-23/h4-12,17H,13-16H2,1-3H3
• InChIKey: ZMGSZBCMNQYTAJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	5.16
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-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide (CID 5186696) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)o1.

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

The InChIKey is ZMGSZBCMNQYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-17(2)29(26(31)20-6-8-21(27)9-7-20)15-25(30)28(14-22-10-4-18(3)34-22)13-19-5-11-23-24(12-19)33-16-32-23/h4-12,17H,13-16H2,1-3H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide has a molecular weight of 527.42 g/mol, XLogP of 5.16, 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-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide is sourced from PubChem (CID 5186696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).