5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one

C18H20FN3O — CID 6471286

IUPAC5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CNCCc3ccccc3F)ccc21
InChIInChI=1S/C18H20FN3O/c1-21-16-8-7-13(11-17(16)22(2)18(21)23)12-20-10-9-14-5-3-4-6-15(14)19/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyAEUCEGYIRMLHPZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.35
Rot. Bonds5

About 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 6471286) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID6471286
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CNCCc3ccccc3F)ccc21
InChIInChI=1S/C18H20FN3O/c1-21-16-8-7-13(11-17(16)22(2)18(21)23)12-20-10-9-14-5-3-4-6-15(14)19/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyAEUCEGYIRMLHPZ-UHFFFAOYSA-N
XLogP2.35
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 6471286) is 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(CNCCc3ccccc3F)ccc21.
What is the InChIKey of 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is AEUCEGYIRMLHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-21-16-8-7-13(11-17(16)22(2)18(21)23)12-20-10-9-14-5-3-4-6-15(14)19/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 313.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-fluorophenyl)ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 6471286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).