1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride

C18H21ClFN3O — CID 146051181

IUPAC1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\n(CC)c2ccccc2n1CCCOc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O.ClH/c1-2-21-16-6-3-4-7-17(16)22(18(21)20)12-5-13-23-15-10-8-14(19)9-11-15;/h3-4,6-11,20H,2,5,12-13H2,1H3;1H/b20-18+;
InChIKeyIVRLSGOEJRKWCT-KPJFUTMLSA-N
MW349.84 g/mol
LogP3.97
Rot. Bonds6

About 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride

1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride (PubChem CID 146051181) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
PubChem CID146051181
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\n(CC)c2ccccc2n1CCCOc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O.ClH/c1-2-21-16-6-3-4-7-17(16)22(18(21)20)12-5-13-23-15-10-8-14(19)9-11-15;/h3-4,6-11,20H,2,5,12-13H2,1H3;1H/b20-18+;
InChIKeyIVRLSGOEJRKWCT-KPJFUTMLSA-N
XLogP3.97
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685
1-[3-(4-fluorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine;hydrochloride
CID 146051182
1-ethyl-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 762258
1-[2-(4-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3356244
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol;hydrochloride
CID 2857928
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1-ethyl-3-propylbenzimidazol-2-imine;hydrobromide
CID 52997879
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
CID 17272669
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
CID 89060794
CID 89060794

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride (CID 146051181) is 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride is Cl.[H]/N=c1\n(CC)c2ccccc2n1CCCOc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride?
The InChIKey is IVRLSGOEJRKWCT-KPJFUTMLSA-N. The full InChI is InChI=1S/C18H20FN3O.ClH/c1-2-21-16-6-3-4-7-17(16)22(18(21)20)12-5-13-23-15-10-8-14(19)9-11-15;/h3-4,6-11,20H,2,5,12-13H2,1H3;1H/b20-18+;.
What are the key properties of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride?
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride is sourced from PubChem (CID 146051181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).