N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C29H35N3O6 — CID 3408964

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3408964) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3408964
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C29H35N3O6/c1-4-35-14-6-13-31(29(34)30-24-8-5-7-21(2)15-24)19-28(33)32(18-25-11-9-22(3)38-25)17-23-10-12-26-27(16-23)37-20-36-26/h5,7-12,15-16H,4,6,13-14,17-20H2,1-3H3,(H,30,34)
• InChIKey: LQIVJOIPHUOGFC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3408964) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

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

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

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

The InChIKey is LQIVJOIPHUOGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-4-35-14-6-13-31(29(34)30-24-8-5-7-21(2)15-24)19-28(33)32(18-25-11-9-22(3)38-25)17-23-10-12-26-27(16-23)37-20-36-26/h5,7-12,15-16H,4,6,13-14,17-20H2,1-3H3,(H,30,34).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 521.61 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3408964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).