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

C25H26BrN3O5 — CID 3556622

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3556622) has the molecular formula C25H26BrN3O5 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3556622
• Molecular Formula: C25H26BrN3O5
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.11
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
• SMILES: CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C25H26BrN3O5/c1-17(2)29(25(31)27-20-8-6-19(26)7-9-20)15-24(30)28(14-21-4-3-11-32-21)13-18-5-10-22-23(12-18)34-16-33-22/h3-12,17H,13-16H2,1-2H3,(H,27,31)
• InChIKey: LESNLFUXBAMCEY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	5.24
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-(furan-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide (CID 3556622) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide is CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)Nc1ccc(Br)cc1.

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

The InChIKey is LESNLFUXBAMCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O5/c1-17(2)29(25(31)27-20-8-6-19(26)7-9-20)15-24(30)28(14-21-4-3-11-32-21)13-18-5-10-22-23(12-18)34-16-33-22/h3-12,17H,13-16H2,1-2H3,(H,27,31).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 528.40 g/mol, XLogP of 5.24, 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3556622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).