N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C26H28ClN3O5 — CID 3615827

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3615827) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3615827
• Molecular Formula: C26H28ClN3O5
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H28ClN3O5/c1-3-11-29(26(32)28-21-6-4-5-20(27)13-21)16-25(31)30(15-22-9-7-18(2)35-22)14-19-8-10-23-24(12-19)34-17-33-23/h4-10,12-13H,3,11,14-17H2,1-2H3,(H,28,32)
• InChIKey: RYPXWJQRWMWEJY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.44
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-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3615827) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is RYPXWJQRWMWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-3-11-29(26(32)28-21-6-4-5-20(27)13-21)16-25(31)30(15-22-9-7-18(2)35-22)14-19-8-10-23-24(12-19)34-17-33-23/h4-10,12-13H,3,11,14-17H2,1-2H3,(H,28,32).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 497.98 g/mol, XLogP of 5.44, 9 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-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3615827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).