1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one

C19H22FN3O2 — CID 25253915

IUPAC1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2cc(F)ccc21
InChIInChI=1S/C19H22FN3O2/c1-3-22-15-10-9-14(20)11-16(15)23(19(22)25)18(17(24)12-21-2)13-7-5-4-6-8-13/h4-11,17-18,21,24H,3,12H2,1-2H3/t17-,18+/m1/s1
InChIKeyDBNIRDAYCJINLF-MSOLQXFVSA-N
MW343.40 g/mol
LogP2.13
Rot. Bonds6

About 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one

1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one (PubChem CID 25253915) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one
PubChem CID25253915
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2cc(F)ccc21
InChIInChI=1S/C19H22FN3O2/c1-3-22-15-10-9-14(20)11-16(15)23(19(22)25)18(17(24)12-21-2)13-7-5-4-6-8-13/h4-11,17-18,21,24H,3,12H2,1-2H3/t17-,18+/m1/s1
InChIKeyDBNIRDAYCJINLF-MSOLQXFVSA-N
XLogP2.13
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one (CID 25253915) is 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one is CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2cc(F)ccc21.
What is the InChIKey of 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
The InChIKey is DBNIRDAYCJINLF-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-3-22-15-10-9-14(20)11-16(15)23(19(22)25)18(17(24)12-21-2)13-7-5-4-6-8-13/h4-11,17-18,21,24H,3,12H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one has a molecular weight of 343.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one is sourced from PubChem (CID 25253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).