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

C26H28FN3O3 — CID 17123394

IUPAC5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCc4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C26H28FN3O3/c1-29-23-12-7-20(15-24(23)30(2)26(29)32)25(31)17-33-22-10-5-19(6-11-22)16-28-14-13-18-3-8-21(27)9-4-18/h3-12,15,25,28,31H,13-14,16-17H2,1-2H3
InChIKeyFNPTYVDXJPPIKJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.46
Rot. Bonds9

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

5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17123394) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17123394
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCc4ccc(F)cc4)cc3)ccc21
InChIInChI=1S/C26H28FN3O3/c1-29-23-12-7-20(15-24(23)30(2)26(29)32)25(31)17-33-22-10-5-19(6-11-22)16-28-14-13-18-3-8-21(27)9-4-18/h3-12,15,25,28,31H,13-14,16-17H2,1-2H3
InChIKeyFNPTYVDXJPPIKJ-UHFFFAOYSA-N
XLogP3.46
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one (CID 17123394) is 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)COc3ccc(CNCCc4ccc(F)cc4)cc3)ccc21.
What is the InChIKey of 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is FNPTYVDXJPPIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-29-23-12-7-20(15-24(23)30(2)26(29)32)25(31)17-33-22-10-5-19(6-11-22)16-28-14-13-18-3-8-21(27)9-4-18/h3-12,15,25,28,31H,13-14,16-17H2,1-2H3.
What are the key properties of 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one?
5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 449.53 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17123394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).