2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile

C19H21N3O2 — CID 7542782

IUPAC2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile
SMILESCN(C)c1ccc([C@H]2NC[C@@H](COc3ccccc3C#N)O2)cc1
InChIInChI=1S/C19H21N3O2/c1-22(2)16-9-7-14(8-10-16)19-21-12-17(24-19)13-23-18-6-4-3-5-15(18)11-20/h3-10,17,19,21H,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyXHMBJNIALLSSEK-HKUYNNGSSA-N
MW323.40 g/mol
LogP2.69
Rot. Bonds5

About 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile

2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile (PubChem CID 7542782) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile
PubChem CID7542782
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile
SMILESCN(C)c1ccc([C@H]2NC[C@@H](COc3ccccc3C#N)O2)cc1
InChIInChI=1S/C19H21N3O2/c1-22(2)16-9-7-14(8-10-16)19-21-12-17(24-19)13-23-18-6-4-3-5-15(18)11-20/h3-10,17,19,21H,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyXHMBJNIALLSSEK-HKUYNNGSSA-N
XLogP2.69
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile (CID 7542782) is 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile is CN(C)c1ccc([C@H]2NC[C@@H](COc3ccccc3C#N)O2)cc1.
What is the InChIKey of 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
The InChIKey is XHMBJNIALLSSEK-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-22(2)16-9-7-14(8-10-16)19-21-12-17(24-19)13-23-18-6-4-3-5-15(18)11-20/h3-10,17,19,21H,12-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5S)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 7542782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).