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

C23H27ClN2O4 — CID 132669116

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

2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide (PubChem CID 132669116) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
• PubChem CID: 132669116
• Molecular Formula: C23H27ClN2O4
• Molecular Weight: 430.93 g/mol
• Exact Mass: 430.17
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H27ClN2O4/c1-3-25-23(28)16(2)26(15-18-4-8-19(24)9-5-18)22(27)11-7-17-6-10-20-21(14-17)30-13-12-29-20/h4-6,8-10,14,16H,3,7,11-13,15H2,1-2H3,(H,25,28)
• InChIKey: VOXVVLDJNFLYAG-UHFFFAOYSA-N
• XLogP: 3.60
• 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	430.93
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide (CID 132669116) is 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is VOXVVLDJNFLYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-3-25-23(28)16(2)26(15-18-4-8-19(24)9-5-18)22(27)11-7-17-6-10-20-21(14-17)30-13-12-29-20/h4-6,8-10,14,16H,3,7,11-13,15H2,1-2H3,(H,25,28).

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

2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide has a molecular weight of 430.93 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132669116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).