2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H32Cl2N2O4 — CID 133150697

About 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150697) has the molecular formula C30H32Cl2N2O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133150697
• Molecular Formula: C30H32Cl2N2O4
• Molecular Weight: 555.50 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H32Cl2N2O4/c1-20(2)33-30(36)26(16-21-6-4-3-5-7-21)34(19-23-10-11-24(31)18-25(23)32)29(35)13-9-22-8-12-27-28(17-22)38-15-14-37-27/h3-8,10-12,17-18,20,26H,9,13-16,19H2,1-2H3,(H,33,36)
• InChIKey: XDCWLCIJGRPAIN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150697) is 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is XDCWLCIJGRPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O4/c1-20(2)33-30(36)26(16-21-6-4-3-5-7-21)34(19-23-10-11-24(31)18-25(23)32)29(35)13-9-22-8-12-27-28(17-22)38-15-14-37-27/h3-8,10-12,17-18,20,26H,9,13-16,19H2,1-2H3,(H,33,36).

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

2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 555.50 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).