3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile

C16H21N3O — CID 115900500

IUPAC3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
SMILESCC(NCC(=O)N1CCCCC1)c1cccc(C#N)c1
InChIInChI=1S/C16H21N3O/c1-13(15-7-5-6-14(10-15)11-17)18-12-16(20)19-8-3-2-4-9-19/h5-7,10,13,18H,2-4,8-9,12H2,1H3
InChIKeyZYHOLNCDVXZMCZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.22
Rot. Bonds4

About 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile

3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile (PubChem CID 115900500) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
PubChem CID115900500
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
SMILESCC(NCC(=O)N1CCCCC1)c1cccc(C#N)c1
InChIInChI=1S/C16H21N3O/c1-13(15-7-5-6-14(10-15)11-17)18-12-16(20)19-8-3-2-4-9-19/h5-7,10,13,18H,2-4,8-9,12H2,1H3
InChIKeyZYHOLNCDVXZMCZ-UHFFFAOYSA-N
XLogP2.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethanone
CID 81364854
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81365567
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile
CID 99824229
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 110712456
N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115905342
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
2-[1-(4-bromophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 60674178
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile (CID 115900500) is 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile is CC(NCC(=O)N1CCCCC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile?
The InChIKey is ZYHOLNCDVXZMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(15-7-5-6-14(10-15)11-17)18-12-16(20)19-8-3-2-4-9-19/h5-7,10,13,18H,2-4,8-9,12H2,1H3.
What are the key properties of 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile?
3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 115900500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).