1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)

C61H80N6 — CID 158603186

About 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)

1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane) (PubChem CID 158603186) has the molecular formula C61H80N6 and a molecular weight of 897.35 g/mol. Its IUPAC name is 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane).

Molecular Properties

• Compound Name: 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
• PubChem CID: 158603186
• Molecular Formula: C61H80N6
• Molecular Weight: 897.35 g/mol
• Exact Mass: 896.64
• IUPAC Name: 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
• SMILES: CCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1.Cc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1.Cc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
• InChI: InChI=1S/C21H28N2.2C20H26N2/c1-3-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-23-14-4-13-22(2)15-16-23;2*1-17-4-8-19(9-5-17)20-10-6-18(7-11-20)16-22-13-3-12-21(2)14-15-22/h5-12H,3-4,13-17H2,1-2H3;2*4-11H,3,12-16H2,1-2H3
• InChIKey: HVWWSUTVLGQTPX-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.35
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)?

The IUPAC name of 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane) (CID 158603186) is 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane).

What is the SMILES notation for 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)?

The canonical SMILES for 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane) is CCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1.Cc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1.Cc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1.

What is the InChIKey of 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)?

The InChIKey is HVWWSUTVLGQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.2C20H26N2/c1-3-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-23-14-4-13-22(2)15-16-23;2*1-17-4-8-19(9-5-17)20-10-6-18(7-11-20)16-22-13-3-12-21(2)14-15-22/h5-12H,3-4,13-17H2,1-2H3;2*4-11H,3,12-16H2,1-2H3.

What are the key properties of 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)?

1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane) has a molecular weight of 897.35 g/mol, XLogP of 11.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane) is sourced from PubChem (CID 158603186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).