2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile

C16H19N3O — CID 107801583

IUPAC2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile
SMILESCc1cccc(N2CCCC(NC3CC3)C2=O)c1C#N
InChIInChI=1S/C16H19N3O/c1-11-4-2-6-15(13(11)10-17)19-9-3-5-14(16(19)20)18-12-7-8-12/h2,4,6,12,14,18H,3,5,7-9H2,1H3
InChIKeyAPCIGDXOJZAUJT-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.11
Rot. Bonds3

About 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile

2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile (PubChem CID 107801583) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile
PubChem CID107801583
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile
SMILESCc1cccc(N2CCCC(NC3CC3)C2=O)c1C#N
InChIInChI=1S/C16H19N3O/c1-11-4-2-6-15(13(11)10-17)19-9-3-5-14(16(19)20)18-12-7-8-12/h2,4,6,12,14,18H,3,5,7-9H2,1H3
InChIKeyAPCIGDXOJZAUJT-UHFFFAOYSA-N
XLogP2.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile (CID 107801583) is 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile is Cc1cccc(N2CCCC(NC3CC3)C2=O)c1C#N.
What is the InChIKey of 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile?
The InChIKey is APCIGDXOJZAUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-4-2-6-15(13(11)10-17)19-9-3-5-14(16(19)20)18-12-7-8-12/h2,4,6,12,14,18H,3,5,7-9H2,1H3.
What are the key properties of 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile?
2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile is sourced from PubChem (CID 107801583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).