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

C30H33ClN2O4 — CID 133256529

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

2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133256529) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133256529
• Molecular Formula: C30H33ClN2O4
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H33ClN2O4/c1-21(2)32-30(35)26(18-22-7-4-3-5-8-22)33(20-24-9-6-10-25(31)17-24)29(34)14-12-23-11-13-27-28(19-23)37-16-15-36-27/h3-11,13,17,19,21,26H,12,14-16,18,20H2,1-2H3,(H,32,35)
• InChIKey: NNVBHRSCXWQDQJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133256529) is 2-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is NNVBHRSCXWQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O4/c1-21(2)32-30(35)26(18-22-7-4-3-5-8-22)33(20-24-9-6-10-25(31)17-24)29(34)14-12-23-11-13-27-28(19-23)37-16-15-36-27/h3-11,13,17,19,21,26H,12,14-16,18,20H2,1-2H3,(H,32,35).

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

2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 521.06 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133256529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).