3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile

C15H17N3O2 — CID 62981010

IUPAC3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile
SMILESCN(CC(=O)N1CCC(=O)CC1)c1cccc(C#N)c1
InChIInChI=1S/C15H17N3O2/c1-17(13-4-2-3-12(9-13)10-16)11-15(20)18-7-5-14(19)6-8-18/h2-4,9H,5-8,11H2,1H3
InChIKeyWGJUDAGPZIHUMF-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.19
Rot. Bonds3

About 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile

3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile (PubChem CID 62981010) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile
PubChem CID62981010
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile
SMILESCN(CC(=O)N1CCC(=O)CC1)c1cccc(C#N)c1
InChIInChI=1S/C15H17N3O2/c1-17(13-4-2-3-12(9-13)10-16)11-15(20)18-7-5-14(19)6-8-18/h2-4,9H,5-8,11H2,1H3
InChIKeyWGJUDAGPZIHUMF-UHFFFAOYSA-N
XLogP1.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile (CID 62981010) is 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile is CN(CC(=O)N1CCC(=O)CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile?
The InChIKey is WGJUDAGPZIHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17(13-4-2-3-12(9-13)10-16)11-15(20)18-7-5-14(19)6-8-18/h2-4,9H,5-8,11H2,1H3.
What are the key properties of 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile?
3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 62981010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).