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

C23H21ClFN3O3 — CID 66542410

IUPAC5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H21ClFN3O3/c1-2-30-21-9-15(12-26-17-7-8-19-20(10-17)28-23(29)27-19)18(24)11-22(21)31-13-14-3-5-16(25)6-4-14/h3-11,26H,2,12-13H2,1H3,(H2,27,28,29)
InChIKeyURWJGUJXKBUQCK-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.24
Rot. Bonds8

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

5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66542410) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID66542410
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H21ClFN3O3/c1-2-30-21-9-15(12-26-17-7-8-19-20(10-17)28-23(29)27-19)18(24)11-22(21)31-13-14-3-5-16(25)6-4-14/h3-11,26H,2,12-13H2,1H3,(H2,27,28,29)
InChIKeyURWJGUJXKBUQCK-UHFFFAOYSA-N
XLogP5.24
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66540229
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060210
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057906
N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 66539936
1-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 66531113
5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 6501967

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 66542410) is 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is URWJGUJXKBUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-2-30-21-9-15(12-26-17-7-8-19-20(10-17)28-23(29)27-19)18(24)11-22(21)31-13-14-3-5-16(25)6-4-14/h3-11,26H,2,12-13H2,1H3,(H2,27,28,29).
What are the key properties of 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 441.89 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66542410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).