5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

C26H28FN3O3 — CID 17123367

IUPAC5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C26H28FN3O3/c1-29-22-10-6-20(14-23(22)30(2)26(29)31)17-33-24-11-7-19(15-25(24)32-3)16-28-13-12-18-4-8-21(27)9-5-18/h4-11,14-15,28H,12-13,16-17H2,1-3H3
InChIKeyMLHQSVYKKYIXPB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.94
Rot. Bonds9

About 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17123367) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17123367
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C26H28FN3O3/c1-29-22-10-6-20(14-23(22)30(2)26(29)31)17-33-24-11-7-19(15-25(24)32-3)16-28-13-12-18-4-8-21(27)9-5-18/h4-11,14-15,28H,12-13,16-17H2,1-3H3
InChIKeyMLHQSVYKKYIXPB-UHFFFAOYSA-N
XLogP3.94
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (CID 17123367) is 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is COc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is MLHQSVYKKYIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-29-22-10-6-20(14-23(22)30(2)26(29)31)17-33-24-11-7-19(15-25(24)32-3)16-28-13-12-18-4-8-21(27)9-5-18/h4-11,14-15,28H,12-13,16-17H2,1-3H3.
What are the key properties of 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 449.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17123367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).