4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one

C24H28N4O2 — CID 55986954

About 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one

4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one (PubChem CID 55986954) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one
• PubChem CID: 55986954
• Molecular Formula: C24H28N4O2
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.22
• IUPAC Name: 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one
• SMILES: Cc1ccccc1CN1CCCN(C(=O)c2ccc(-n3c(C)c[nH]c3=O)cc2)CC1
• InChI: InChI=1S/C24H28N4O2/c1-18-6-3-4-7-21(18)17-26-12-5-13-27(15-14-26)23(29)20-8-10-22(11-9-20)28-19(2)16-25-24(28)30/h3-4,6-11,16H,5,12-15,17H2,1-2H3,(H,25,30)
• InChIKey: MFQHKVGENQFZBA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 61.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one?

The IUPAC name of 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one (CID 55986954) is 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one.

What is the SMILES notation for 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one?

The canonical SMILES for 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one is Cc1ccccc1CN1CCCN(C(=O)c2ccc(-n3c(C)c[nH]c3=O)cc2)CC1.

What is the InChIKey of 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one?

The InChIKey is MFQHKVGENQFZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-6-3-4-7-21(18)17-26-12-5-13-27(15-14-26)23(29)20-8-10-22(11-9-20)28-19(2)16-25-24(28)30/h3-4,6-11,16H,5,12-15,17H2,1-2H3,(H,25,30).

What are the key properties of 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one?

4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one has a molecular weight of 404.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 55986954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).