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

C23H27BrN2O4 — CID 132616096

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

2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide (PubChem CID 132616096) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
• PubChem CID: 132616096
• Molecular Formula: C23H27BrN2O4
• Molecular Weight: 475.38 g/mol
• Exact Mass: 474.12
• IUPAC Name: 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H27BrN2O4/c1-3-25-23(28)16(2)26(15-18-5-4-6-19(24)13-18)22(27)10-8-17-7-9-20-21(14-17)30-12-11-29-20/h4-7,9,13-14,16H,3,8,10-12,15H2,1-2H3,(H,25,28)
• InChIKey: FZZWYXMAOUGBIV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide (CID 132616096) is 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is FZZWYXMAOUGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-3-25-23(28)16(2)26(15-18-5-4-6-19(24)13-18)22(27)10-8-17-7-9-20-21(14-17)30-12-11-29-20/h4-7,9,13-14,16H,3,8,10-12,15H2,1-2H3,(H,25,28).

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

2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide has a molecular weight of 475.38 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132616096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).