2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol

C38H32N6O3 — CID 118210669

About 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol

2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol (PubChem CID 118210669) has the molecular formula C38H32N6O3 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol.

Molecular Properties

• Compound Name: 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol
• PubChem CID: 118210669
• Molecular Formula: C38H32N6O3
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.25
• IUPAC Name: 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol
• SMILES: CN(Cc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)c1ccccc1.CN(Cc1nc2c(cc(O)c3ccccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C19H15N3O2.C19H17N3O/c1-22(12-7-3-2-4-8-12)11-15-20-16-13-9-5-6-10-14(13)18(23)19(24)17(16)21-15;1-22(13-7-3-2-4-8-13)12-18-20-16-11-17(23)14-9-5-6-10-15(14)19(16)21-18/h2-10H,11H2,1H3,(H,20,21);2-11,23H,12H2,1H3,(H,20,21)
• InChIKey: MKGKKAOKKIRLKP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol?

The IUPAC name of 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol (CID 118210669) is 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol.

What is the SMILES notation for 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol?

The canonical SMILES for 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol is CN(Cc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)c1ccccc1.CN(Cc1nc2c(cc(O)c3ccccc32)[nH]1)c1ccccc1.

What is the InChIKey of 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol?

The InChIKey is MKGKKAOKKIRLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2.C19H17N3O/c1-22(12-7-3-2-4-8-12)11-15-20-16-13-9-5-6-10-14(13)18(23)19(24)17(16)21-15;1-22(13-7-3-2-4-8-13)12-18-20-16-11-17(23)14-9-5-6-10-15(14)19(16)21-18/h2-10H,11H2,1H3,(H,20,21);2-11,23H,12H2,1H3,(H,20,21).

What are the key properties of 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol?

2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol has a molecular weight of 620.71 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(N-methylanilino)methyl]-3H-benzo[e]benzimidazol-5-ol is sourced from PubChem (CID 118210669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).