2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C32H38N2O4 — CID 133232812

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133232812) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133232812
• Molecular Formula: C32H38N2O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.28
• IUPAC Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CCc1ccc2c(c1)OCCO2)C(Cc1ccccc1)C(=O)NCC(C)C
• InChI: InChI=1S/C32H38N2O4/c1-23(2)21-33-32(36)28(19-25-10-5-4-6-11-25)34(22-27-12-8-7-9-24(27)3)31(35)16-14-26-13-15-29-30(20-26)38-18-17-37-29/h4-13,15,20,23,28H,14,16-19,21-22H2,1-3H3,(H,33,36)
• InChIKey: OAWAZGNVYBULDP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133232812) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CCc1ccc2c(c1)OCCO2)C(Cc1ccccc1)C(=O)NCC(C)C.

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

The InChIKey is OAWAZGNVYBULDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-23(2)21-33-32(36)28(19-25-10-5-4-6-11-25)34(22-27-12-8-7-9-24(27)3)31(35)16-14-26-13-15-29-30(20-26)38-18-17-37-29/h4-13,15,20,23,28H,14,16-19,21-22H2,1-3H3,(H,33,36).

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 514.67 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133232812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).