2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile

C13H15N3O — CID 82179229

IUPAC2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H15N3O/c14-6-5-11-1-3-12(4-2-11)13(17)16-9-7-15-8-10-16/h1-4,15H,5,7-10H2
InChIKeyLQOGFMGKXVDKQV-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.80
Rot. Bonds2

About 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile

2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile (PubChem CID 82179229) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
PubChem CID82179229
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H15N3O/c14-6-5-11-1-3-12(4-2-11)13(17)16-9-7-15-8-10-16/h1-4,15H,5,7-10H2
InChIKeyLQOGFMGKXVDKQV-UHFFFAOYSA-N
XLogP0.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(piperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 153338332
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146759
2-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetonitrile
CID 82179212
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 119401688
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
2-[4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl]acetonitrile
CID 166281533
2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 146403454
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone
CID 122570045

Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile (CID 82179229) is 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile is N#CCc1ccc(C(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile?
The InChIKey is LQOGFMGKXVDKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-6-5-11-1-3-12(4-2-11)13(17)16-9-7-15-8-10-16/h1-4,15H,5,7-10H2.
What are the key properties of 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile?
2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile has a molecular weight of 229.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile is sourced from PubChem (CID 82179229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).