1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one

C19H22FN3O2 — CID 25253916

IUPAC1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2c(F)cccc21
InChIInChI=1S/C19H22FN3O2/c1-3-22-15-11-7-10-14(20)18(15)23(19(22)25)17(16(24)12-21-2)13-8-5-4-6-9-13/h4-11,16-17,21,24H,3,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyAJLUMLBNDXXSIW-SJORKVTESA-N
MW343.40 g/mol
LogP2.13
Rot. Bonds6

About 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one

1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one (PubChem CID 25253916) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one
PubChem CID25253916
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2c(F)cccc21
InChIInChI=1S/C19H22FN3O2/c1-3-22-15-11-7-10-14(20)18(15)23(19(22)25)17(16(24)12-21-2)13-8-5-4-6-9-13/h4-11,16-17,21,24H,3,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyAJLUMLBNDXXSIW-SJORKVTESA-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-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one (CID 25253916) is 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one is CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2c(F)cccc21.
What is the InChIKey of 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
The InChIKey is AJLUMLBNDXXSIW-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-3-22-15-11-7-10-14(20)18(15)23(19(22)25)17(16(24)12-21-2)13-8-5-4-6-9-13/h4-11,16-17,21,24H,3,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one?
1-ethyl-4-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-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one is sourced from PubChem (CID 25253916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).