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

C21H19ClFN3O2 — CID 17060219

IUPAC5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(NCc3cccc(OCc4ccccc4F)c3)cc2[nH]1
InChIInChI=1S/C21H18FN3O2.ClH/c22-18-7-2-1-5-15(18)13-27-17-6-3-4-14(10-17)12-23-16-8-9-19-20(11-16)25-21(26)24-19;/h1-11,23H,12-13H2,(H2,24,25,26);1H
InChIKeyWFULNPWJTJVOBO-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.61
Rot. Bonds6

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

5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 17060219) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID17060219
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(NCc3cccc(OCc4ccccc4F)c3)cc2[nH]1
InChIInChI=1S/C21H18FN3O2.ClH/c22-18-7-2-1-5-15(18)13-27-17-6-3-4-14(10-17)12-23-16-8-9-19-20(11-16)25-21(26)24-19;/h1-11,23H,12-13H2,(H2,24,25,26);1H
InChIKeyWFULNPWJTJVOBO-UHFFFAOYSA-N
XLogP4.61
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.61
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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Related Compounds

5-[(2-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060042
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17295925
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060210
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 2983913
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332478
6-[(3-fluorophenyl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 43723400
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 81143259
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylmethoxybenzamide
CID 17102550
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126121743
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 4720686
3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]benzamide
CID 63277343
N'-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720695

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 17060219) is 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride is Cl.O=c1[nH]c2ccc(NCc3cccc(OCc4ccccc4F)c3)cc2[nH]1.
What is the InChIKey of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is WFULNPWJTJVOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2.ClH/c22-18-7-2-1-5-15(18)13-27-17-6-3-4-14(10-17)12-23-16-8-9-19-20(11-16)25-21(26)24-19;/h1-11,23H,12-13H2,(H2,24,25,26);1H.
What are the key properties of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 399.85 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17060219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).