N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C26H28BrN3O5 — CID 5054943

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 5054943) has the molecular formula C26H28BrN3O5 and a molecular weight of 542.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 5054943
• Molecular Formula: C26H28BrN3O5
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)Nc2ccc(Br)cc2)C(C)C)o1
• InChI: InChI=1S/C26H28BrN3O5/c1-17(2)30(26(32)28-21-8-6-20(27)7-9-21)15-25(31)29(14-22-10-4-18(3)35-22)13-19-5-11-23-24(12-19)34-16-33-23/h4-12,17H,13-16H2,1-3H3,(H,28,32)
• InChIKey: IZVMHQUETMCAMF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 5054943) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)Nc2ccc(Br)cc2)C(C)C)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is IZVMHQUETMCAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5/c1-17(2)30(26(32)28-21-8-6-20(27)7-9-21)15-25(31)29(14-22-10-4-18(3)35-22)13-19-5-11-23-24(12-19)34-16-33-23/h4-12,17H,13-16H2,1-3H3,(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 542.43 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 5054943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).