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

C31H35ClN2O4 — CID 133231711

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

N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133231711) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133231711
• Molecular Formula: C31H35ClN2O4
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H35ClN2O4/c1-2-3-17-33-31(36)27(20-23-7-5-4-6-8-23)34(22-25-9-13-26(32)14-10-25)30(35)16-12-24-11-15-28-29(21-24)38-19-18-37-28/h4-11,13-15,21,27H,2-3,12,16-20,22H2,1H3,(H,33,36)
• InChIKey: JCICINIDWYESDF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide (CID 133231711) is N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2.

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

The InChIKey is JCICINIDWYESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-2-3-17-33-31(36)27(20-23-7-5-4-6-8-23)34(22-25-9-13-26(32)14-10-25)30(35)16-12-24-11-15-28-29(21-24)38-19-18-37-28/h4-11,13-15,21,27H,2-3,12,16-20,22H2,1H3,(H,33,36).

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

N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 535.08 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133231711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).