3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile

C17H18ClN3O — CID 71866245

IUPAC3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ncc(-c2ccccc2Cl)o1)CC1CC1
InChIInChI=1S/C17H18ClN3O/c18-15-5-2-1-4-14(15)16-10-20-17(22-16)12-21(9-3-8-19)11-13-6-7-13/h1-2,4-5,10,13H,3,6-7,9,11-12H2
InChIKeyCHYGGNKPRQHIGE-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.12
Rot. Bonds7

About 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile

3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile (PubChem CID 71866245) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile
PubChem CID71866245
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ncc(-c2ccccc2Cl)o1)CC1CC1
InChIInChI=1S/C17H18ClN3O/c18-15-5-2-1-4-14(15)16-10-20-17(22-16)12-21(9-3-8-19)11-13-6-7-13/h1-2,4-5,10,13H,3,6-7,9,11-12H2
InChIKeyCHYGGNKPRQHIGE-UHFFFAOYSA-N
XLogP4.12
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile (CID 71866245) is 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile is N#CCCN(Cc1ncc(-c2ccccc2Cl)o1)CC1CC1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile?
The InChIKey is CHYGGNKPRQHIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-15-5-2-1-4-14(15)16-10-20-17(22-16)12-21(9-3-8-19)11-13-6-7-13/h1-2,4-5,10,13H,3,6-7,9,11-12H2.
What are the key properties of 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile?
3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile has a molecular weight of 315.80 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-1,3-oxazol-2-yl]methyl-(cyclopropylmethyl)amino]propanenitrile is sourced from PubChem (CID 71866245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).