N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide

C30H42ClNO3 — CID 91052292

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide (PubChem CID 91052292) has the molecular formula C30H42ClNO3 and a molecular weight of 500.12 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide
• PubChem CID: 91052292
• Molecular Formula: C30H42ClNO3
• Molecular Weight: 500.12 g/mol
• Exact Mass: 499.29
• IUPAC Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide
• SMILES: CCc1cccc(CCCCC(CC)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1
• InChI: InChI=1S/C30H42ClNO3/c1-5-23-12-9-13-24(17-23)11-7-8-14-26(6-2)30(33)32(20-22(3)4)21-25-18-27(31)29-28(19-25)34-15-10-16-35-29/h9,12-13,17-19,22,26H,5-8,10-11,14-16,20-21H2,1-4H3
• InChIKey: UJWKKDMELJZQGB-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.12
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide?

The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide (CID 91052292) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide.

What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide?

The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide is CCc1cccc(CCCCC(CC)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1.

What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide?

The InChIKey is UJWKKDMELJZQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClNO3/c1-5-23-12-9-13-24(17-23)11-7-8-14-26(6-2)30(33)32(20-22(3)4)21-25-18-27(31)29-28(19-25)34-15-10-16-35-29/h9,12-13,17-19,22,26H,5-8,10-11,14-16,20-21H2,1-4H3.

What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide?

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide has a molecular weight of 500.12 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide is sourced from PubChem (CID 91052292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).