2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C25H32N2O5 — CID 132714082

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132714082) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132714082
• Molecular Formula: C25H32N2O5
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.23
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(C)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C25H32N2O5/c1-17(2)14-26-25(29)18(3)27(15-20-6-5-7-21(12-20)30-4)24(28)11-9-19-8-10-22-23(13-19)32-16-31-22/h5-8,10,12-13,17-18H,9,11,14-16H2,1-4H3,(H,26,29)
• InChIKey: HQUBPEVDPYEBKJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132714082) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(C)C(=O)NCC(C)C)c1.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is HQUBPEVDPYEBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17(2)14-26-25(29)18(3)27(15-20-6-5-7-21(12-20)30-4)24(28)11-9-19-8-10-22-23(13-19)32-16-31-22/h5-8,10,12-13,17-18H,9,11,14-16H2,1-4H3,(H,26,29).

What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 440.54 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132714082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).