2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C30H32Cl2N2O4 — CID 133204446

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133204446) has the molecular formula C30H32Cl2N2O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133204446
• Molecular Formula: C30H32Cl2N2O4
• Molecular Weight: 555.50 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H32Cl2N2O4/c1-2-3-16-33-30(36)26(17-21-8-5-4-6-9-21)34(19-23-24(31)10-7-11-25(23)32)29(35)15-13-22-12-14-27-28(18-22)38-20-37-27/h4-12,14,18,26H,2-3,13,15-17,19-20H2,1H3,(H,33,36)
• InChIKey: ZBTRNNBTOIEUQO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133204446) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is ZBTRNNBTOIEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O4/c1-2-3-16-33-30(36)26(17-21-8-5-4-6-9-21)34(19-23-24(31)10-7-11-25(23)32)29(35)15-13-22-12-14-27-28(18-22)38-20-37-27/h4-12,14,18,26H,2-3,13,15-17,19-20H2,1H3,(H,33,36).

What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 555.50 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133204446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).