5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one

C25H26FN3O3 — CID 17123398

IUPAC5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCc4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C25H26FN3O3/c1-28-22-12-7-19(13-23(22)29(2)25(28)31)24(30)16-32-21-10-5-18(6-11-21)15-27-14-17-3-8-20(26)9-4-17/h3-13,24,27,30H,14-16H2,1-2H3
InChIKeyUOELTDKUEDAVTL-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.42
Rot. Bonds8

About 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one

5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17123398) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17123398
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCc4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C25H26FN3O3/c1-28-22-12-7-19(13-23(22)29(2)25(28)31)24(30)16-32-21-10-5-18(6-11-21)15-27-14-17-3-8-20(26)9-4-17/h3-13,24,27,30H,14-16H2,1-2H3
InChIKeyUOELTDKUEDAVTL-UHFFFAOYSA-N
XLogP3.42
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (CID 17123398) is 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCc4ccc(F)cc4)cc3)ccc21.
What is the InChIKey of 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is UOELTDKUEDAVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-28-22-12-7-19(13-23(22)29(2)25(28)31)24(30)16-32-21-10-5-18(6-11-21)15-27-14-17-3-8-20(26)9-4-17/h3-13,24,27,30H,14-16H2,1-2H3.
What are the key properties of 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 435.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17123398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).