2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide

C25H31BrN2O4 — CID 133146396

About 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide

2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide (PubChem CID 133146396) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide
• PubChem CID: 133146396
• Molecular Formula: C25H31BrN2O4
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31BrN2O4/c1-17(24(30)27-25(2,3)4)28(16-19-5-9-20(26)10-6-19)23(29)12-8-18-7-11-21-22(15-18)32-14-13-31-21/h5-7,9-11,15,17H,8,12-14,16H2,1-4H3,(H,27,30)
• InChIKey: NBMYRFQRMUIZNB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide (CID 133146396) is 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is NBMYRFQRMUIZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-17(24(30)27-25(2,3)4)28(16-19-5-9-20(26)10-6-19)23(29)12-8-18-7-11-21-22(15-18)32-14-13-31-21/h5-7,9-11,15,17H,8,12-14,16H2,1-4H3,(H,27,30).

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

2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide has a molecular weight of 503.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).