2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile

C19H22N4O — CID 110348555

IUPAC2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCC(C)(C)C(=O)N1CCN(c2nc3ccccc3cc2C#N)CC1
InChIInChI=1S/C19H22N4O/c1-19(2,3)18(24)23-10-8-22(9-11-23)17-15(13-20)12-14-6-4-5-7-16(14)21-17/h4-7,12H,8-11H2,1-3H3
InChIKeyNUERBHFKDXIQSA-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.80
Rot. Bonds1

About 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile

2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 110348555) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID110348555
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCC(C)(C)C(=O)N1CCN(c2nc3ccccc3cc2C#N)CC1
InChIInChI=1S/C19H22N4O/c1-19(2,3)18(24)23-10-8-22(9-11-23)17-15(13-20)12-14-6-4-5-7-16(14)21-17/h4-7,12H,8-11H2,1-3H3
InChIKeyNUERBHFKDXIQSA-UHFFFAOYSA-N
XLogP2.80
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348550
2,2-dimethyl-1-(4-quinolin-2-ylpiperazin-1-yl)propan-1-one
CID 108741550
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 146074623
2-[3-(morpholine-4-carbonyl)azetidin-1-yl]quinoline-3-carbonitrile
CID 163353105
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)quinoline-3-carbonitrile
CID 106314206
2-(3-hydroxy-4-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 103896118
2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
CID 110348609
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 110348607
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990
N-[(3S)-1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 166323522
2-amino-N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 75598292

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 110348555) is 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile is CC(C)(C)C(=O)N1CCN(c2nc3ccccc3cc2C#N)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is NUERBHFKDXIQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-19(2,3)18(24)23-10-8-22(9-11-23)17-15(13-20)12-14-6-4-5-7-16(14)21-17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 110348555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).