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

C26H34N2O5 — CID 132613350

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132613350) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
• PubChem CID: 132613350
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H34N2O5/c1-6-21(25(30)27-26(2,3)4)28(16-19-8-7-9-20(14-19)31-5)24(29)13-11-18-10-12-22-23(15-18)33-17-32-22/h7-10,12,14-15,21H,6,11,13,16-17H2,1-5H3,(H,27,30)
• InChIKey: AWQNNKZFJUCEAD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	4.08
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-tert-butylbutanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132613350) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide.

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

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2.

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

The InChIKey is AWQNNKZFJUCEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-6-21(25(30)27-26(2,3)4)28(16-19-8-7-9-20(14-19)31-5)24(29)13-11-18-10-12-22-23(15-18)33-17-32-22/h7-10,12,14-15,21H,6,11,13,16-17H2,1-5H3,(H,27,30).

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 454.57 g/mol, XLogP of 4.08, 9 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-tert-butylbutanamide is sourced from PubChem (CID 132613350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).