2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide

C31H36N2O4 — CID 133227043

About 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133227043) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133227043
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H36N2O4/c1-3-23(2)32-31(35)27(20-24-10-6-4-7-11-24)33(22-26-12-8-5-9-13-26)30(34)17-15-25-14-16-28-29(21-25)37-19-18-36-28/h4-14,16,21,23,27H,3,15,17-20,22H2,1-2H3,(H,32,35)
• InChIKey: WTPKGKKEAJXMSE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133227043) is 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is WTPKGKKEAJXMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-23(2)32-31(35)27(20-24-10-6-4-7-11-24)33(22-26-12-8-5-9-13-26)30(34)17-15-25-14-16-28-29(21-25)37-19-18-36-28/h4-14,16,21,23,27H,3,15,17-20,22H2,1-2H3,(H,32,35).

What are the key properties of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 500.64 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133227043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).