2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one

C23H27N3O — CID 167003625

About 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one (PubChem CID 167003625) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one.

Molecular Properties

• Compound Name: 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one
• PubChem CID: 167003625
• Molecular Formula: C23H27N3O
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.22
• IUPAC Name: 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one
• SMILES: CN(C)C1N=C2C(=C(CC3=CC=CC(C)(C)C3)C(=O)c3ccccc32)N1C
• InChI: InChI=1S/C23H27N3O/c1-23(2)12-8-9-15(14-23)13-18-20-19(24-22(25(3)4)26(20)5)16-10-6-7-11-17(16)21(18)27/h6-12,22H,13-14H2,1-5H3
• InChIKey: XKIZTPIJQDEGNW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one?

The IUPAC name of 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one (CID 167003625) is 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one.

What is the SMILES notation for 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one?

The canonical SMILES for 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one is CN(C)C1N=C2C(=C(CC3=CC=CC(C)(C)C3)C(=O)c3ccccc32)N1C.

What is the InChIKey of 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one?

The InChIKey is XKIZTPIJQDEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-23(2)12-8-9-15(14-23)13-18-20-19(24-22(25(3)4)26(20)5)16-10-6-7-11-17(16)21(18)27/h6-12,22H,13-14H2,1-5H3.

What are the key properties of 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one?

2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one has a molecular weight of 361.49 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-4-[(5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]-3-methyl-2H-benzo[e]benzimidazol-5-one is sourced from PubChem (CID 167003625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).