2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile

C16H23N3 — CID 117028294

IUPAC2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
SMILESCCc1cccc(CC)c1N1CCN(CC#N)CC1
InChIInChI=1S/C16H23N3/c1-3-14-6-5-7-15(4-2)16(14)19-12-10-18(9-8-17)11-13-19/h5-7H,3-4,9-13H2,1-2H3
InChIKeyJMESXHDKEWCACR-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.46
Rot. Bonds4

About 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile

2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile (PubChem CID 117028294) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
PubChem CID117028294
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
SMILESCCc1cccc(CC)c1N1CCN(CC#N)CC1
InChIInChI=1S/C16H23N3/c1-3-14-6-5-7-15(4-2)16(14)19-12-10-18(9-8-17)11-13-19/h5-7H,3-4,9-13H2,1-2H3
InChIKeyJMESXHDKEWCACR-UHFFFAOYSA-N
XLogP2.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

Mianserin
CID 4184
Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bS)-
CID 154315
Phenbenzamine
CID 13751
2-Mepp
CID 91965
1-Benzyl-4-phenylpiperazine
CID 511484
Julolidine
CID 68069
Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bR)-
CID 154412
1-(2,4-Dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazine
CID 701237
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
1-(2-Ethylphenyl)piperazine
CID 2736460
2-Piperidin-1-yl-benzonitrile
CID 2774355
Phenbenzamine hydrochloride
CID 24180706

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile (CID 117028294) is 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile is CCc1cccc(CC)c1N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile?
The InChIKey is JMESXHDKEWCACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-14-6-5-7-15(4-2)16(14)19-12-10-18(9-8-17)11-13-19/h5-7H,3-4,9-13H2,1-2H3.
What are the key properties of 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile?
2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 117028294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).