3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile

C17H24N2O — CID 62035638

IUPAC3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)c1ccc(C(=O)CN(CCC#N)C(C)C)cc1
InChIInChI=1S/C17H24N2O/c1-13(2)15-6-8-16(9-7-15)17(20)12-19(14(3)4)11-5-10-18/h6-9,13-14H,5,11-12H2,1-4H3
InChIKeyJSTIXSXNPWNLMD-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.62
Rot. Bonds7

About 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile

3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile (PubChem CID 62035638) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
PubChem CID62035638
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)c1ccc(C(=O)CN(CCC#N)C(C)C)cc1
InChIInChI=1S/C17H24N2O/c1-13(2)15-6-8-16(9-7-15)17(20)12-19(14(3)4)11-5-10-18/h6-9,13-14H,5,11-12H2,1-4H3
InChIKeyJSTIXSXNPWNLMD-UHFFFAOYSA-N
XLogP3.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile (CID 62035638) is 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile is CC(C)c1ccc(C(=O)CN(CCC#N)C(C)C)cc1.
What is the InChIKey of 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile?
The InChIKey is JSTIXSXNPWNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(2)15-6-8-16(9-7-15)17(20)12-19(14(3)4)11-5-10-18/h6-9,13-14H,5,11-12H2,1-4H3.
What are the key properties of 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile?
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile has a molecular weight of 272.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 62035638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).