5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one

C23H22ClN3O3 — CID 66540229

About 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one

5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66540229) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 66540229
• Molecular Formula: C23H22ClN3O3
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.13
• IUPAC Name: 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
• SMILES: COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCc1ccccc1C
• InChI: InChI=1S/C23H22ClN3O3/c1-14-5-3-4-6-15(14)13-30-22-11-18(24)16(9-21(22)29-2)12-25-17-7-8-19-20(10-17)27-23(28)26-19/h3-11,25H,12-13H2,1-2H3,(H2,26,27,28)
• InChIKey: DJWKALZONOBNTD-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 66540229) is 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCc1ccccc1C.

What is the InChIKey of 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is DJWKALZONOBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-14-5-3-4-6-15(14)13-30-22-11-18(24)16(9-21(22)29-2)12-25-17-7-8-19-20(10-17)27-23(28)26-19/h3-11,25H,12-13H2,1-2H3,(H2,26,27,28).

What are the key properties of 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?

5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 423.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66540229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).