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

C28H29ClN2O4 — CID 132618334

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

2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132618334) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132618334
• Molecular Formula: C28H29ClN2O4
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H29ClN2O4/c1-30-28(33)24(17-20-7-3-2-4-8-20)31(19-22-9-5-6-10-23(22)29)27(32)14-12-21-11-13-25-26(18-21)35-16-15-34-25/h2-11,13,18,24H,12,14-17,19H2,1H3,(H,30,33)
• InChIKey: MWCSAJNUWBVRNT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide (CID 132618334) is 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is MWCSAJNUWBVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-30-28(33)24(17-20-7-3-2-4-8-20)31(19-22-9-5-6-10-23(22)29)27(32)14-12-21-11-13-25-26(18-21)35-16-15-34-25/h2-11,13,18,24H,12,14-17,19H2,1H3,(H,30,33).

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

2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 493.00 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132618334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).