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

C21H18ClN3O2 — CID 6501974

IUPAC5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccccc3OCc3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C21H18ClN3O2/c22-16-7-5-14(6-8-16)13-27-20-4-2-1-3-15(20)12-23-17-9-10-18-19(11-17)25-21(26)24-18/h1-11,23H,12-13H2,(H2,24,25,26)
InChIKeyKUUBTULWGFUPBI-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.70
Rot. Bonds6

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

5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 6501974) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID6501974
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccccc3OCc3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C21H18ClN3O2/c22-16-7-5-14(6-8-16)13-27-20-4-2-1-3-15(20)12-23-17-9-10-18-19(11-17)25-21(26)24-18/h1-11,23H,12-13H2,(H2,24,25,26)
InChIKeyKUUBTULWGFUPBI-UHFFFAOYSA-N
XLogP4.70
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 6501974) is 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(NCc3ccccc3OCc3ccc(Cl)cc3)cc2[nH]1.
What is the InChIKey of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KUUBTULWGFUPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-16-7-5-14(6-8-16)13-27-20-4-2-1-3-15(20)12-23-17-9-10-18-19(11-17)25-21(26)24-18/h1-11,23H,12-13H2,(H2,24,25,26).
What are the key properties of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 379.85 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 6501974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).