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

C22H19Cl2N3O2 — CID 17057906

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

5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 17057906) has the molecular formula C22H19Cl2N3O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 17057906
• Molecular Formula: C22H19Cl2N3O2
• Molecular Weight: 428.32 g/mol
• Exact Mass: 427.09
• IUPAC Name: 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
• SMILES: Cc1ccc(COc2c(Cl)cc(Cl)cc2CNc2ccc3[nH]c(=O)[nH]c3c2)cc1
• InChI: InChI=1S/C22H19Cl2N3O2/c1-13-2-4-14(5-3-13)12-29-21-15(8-16(23)9-18(21)24)11-25-17-6-7-19-20(10-17)27-22(28)26-19/h2-10,25H,11-12H2,1H3,(H2,26,27,28)
• InChIKey: PQPHVEQNYBJGRH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 69.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 17057906) is 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

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

The canonical SMILES for 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is Cc1ccc(COc2c(Cl)cc(Cl)cc2CNc2ccc3[nH]c(=O)[nH]c3c2)cc1.

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

The InChIKey is PQPHVEQNYBJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2/c1-13-2-4-14(5-3-13)12-29-21-15(8-16(23)9-18(21)24)11-25-17-6-7-19-20(10-17)27-22(28)26-19/h2-10,25H,11-12H2,1H3,(H2,26,27,28).

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

5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 428.32 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 17057906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).