3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile

C22H20N4O — CID 20744801

IUPAC3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile
SMILESN#Cc1cccc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c1
InChIInChI=1S/C22H20N4O/c23-13-19-3-1-2-18(10-19)11-21(24)16-27-22-12-20(14-26-15-22)5-4-17-6-8-25-9-7-17/h1-10,12,14-15,21H,11,16,24H2/b5-4+/t21-/m0/s1
InChIKeyZTHCLLAIZUAHHH-FNEOHHHZSA-N
MW356.43 g/mol
LogP3.47
Rot. Bonds7

About 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile

3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile (PubChem CID 20744801) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile
PubChem CID20744801
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile
SMILESN#Cc1cccc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c1
InChIInChI=1S/C22H20N4O/c23-13-19-3-1-2-18(10-19)11-21(24)16-27-22-12-20(14-26-15-22)5-4-17-6-8-25-9-7-17/h1-10,12,14-15,21H,11,16,24H2/b5-4+/t21-/m0/s1
InChIKeyZTHCLLAIZUAHHH-FNEOHHHZSA-N
XLogP3.47
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile?
The IUPAC name of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile (CID 20744801) is 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile?
The canonical SMILES for 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile is N#Cc1cccc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c1.
What is the InChIKey of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile?
The InChIKey is ZTHCLLAIZUAHHH-FNEOHHHZSA-N. The full InChI is InChI=1S/C22H20N4O/c23-13-19-3-1-2-18(10-19)11-21(24)16-27-22-12-20(14-26-15-22)5-4-17-6-8-25-9-7-17/h1-10,12,14-15,21H,11,16,24H2/b5-4+/t21-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile?
3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]benzonitrile is sourced from PubChem (CID 20744801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).