5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride

C22H21ClFN3O3 — CID 17060210

IUPAC5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H20FN3O3.ClH/c1-28-20-4-2-3-15(21(20)29-13-14-5-7-16(23)8-6-14)12-24-17-9-10-18-19(11-17)26-22(27)25-18;/h2-11,24H,12-13H2,1H3,(H2,25,26,27);1H
InChIKeyGRYSEENSRHBGBL-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.62
Rot. Bonds7

About 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride

5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 17060210) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID17060210
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H20FN3O3.ClH/c1-28-20-4-2-3-15(21(20)29-13-14-5-7-16(23)8-6-14)12-24-17-9-10-18-19(11-17)26-22(27)25-18;/h2-11,24H,12-13H2,1H3,(H2,25,26,27);1H
InChIKeyGRYSEENSRHBGBL-UHFFFAOYSA-N
XLogP4.62
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.62
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

5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1143869
5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66542410
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721448
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057913
5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362904
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
5-[(2-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060042
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
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
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060219
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291397

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 17060210) is 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride is COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is GRYSEENSRHBGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3.ClH/c1-28-20-4-2-3-15(21(20)29-13-14-5-7-16(23)8-6-14)12-24-17-9-10-18-19(11-17)26-22(27)25-18;/h2-11,24H,12-13H2,1H3,(H2,25,26,27);1H.
What are the key properties of 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 429.88 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17060210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).