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

C24H29BrN2O4 — CID 133146081

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133146081) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
• PubChem CID: 133146081
• Molecular Formula: C24H29BrN2O4
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29BrN2O4/c1-16(23(29)26-24(2,3)4)27(14-18-6-5-7-19(25)12-18)22(28)11-9-17-8-10-20-21(13-17)31-15-30-20/h5-8,10,12-13,16H,9,11,14-15H2,1-4H3,(H,26,29)
• InChIKey: SJBCIRMMMAVZBM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133146081) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

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

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2.

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

The InChIKey is SJBCIRMMMAVZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4/c1-16(23(29)26-24(2,3)4)27(14-18-6-5-7-19(25)12-18)22(28)11-9-17-8-10-20-21(13-17)31-15-30-20/h5-8,10,12-13,16H,9,11,14-15H2,1-4H3,(H,26,29).

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 489.41 g/mol, XLogP of 4.44, 7 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-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).