4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile

C21H20ClN3O — CID 55739614

IUPAC4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H20ClN3O/c1-2-10-25(13-17-8-6-16(12-23)7-9-17)14-20-15-26-21(24-20)18-4-3-5-19(22)11-18/h3-9,11,15H,2,10,13-14H2,1H3
InChIKeyVRPPOWLYVBLSHX-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.28
Rot. Bonds7

About 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile

4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile (PubChem CID 55739614) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile
PubChem CID55739614
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H20ClN3O/c1-2-10-25(13-17-8-6-16(12-23)7-9-17)14-20-15-26-21(24-20)18-4-3-5-19(22)11-18/h3-9,11,15H,2,10,13-14H2,1H3
InChIKeyVRPPOWLYVBLSHX-UHFFFAOYSA-N
XLogP5.28
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile (CID 55739614) is 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1)Cc1coc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile?
The InChIKey is VRPPOWLYVBLSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-2-10-25(13-17-8-6-16(12-23)7-9-17)14-20-15-26-21(24-20)18-4-3-5-19(22)11-18/h3-9,11,15H,2,10,13-14H2,1H3.
What are the key properties of 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile?
4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile has a molecular weight of 365.86 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile is sourced from PubChem (CID 55739614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).