2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride

C17H26ClN3 — CID 171779744

IUPAC2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
SMILESCCc1cc(CC(C)C)cc(N2CCNCC2)c1C#N.Cl
InChIInChI=1S/C17H25N3.ClH/c1-4-15-10-14(9-13(2)3)11-17(16(15)12-18)20-7-5-19-6-8-20;/h10-11,13,19H,4-9H2,1-3H3;1H
InChIKeyJHKZYIGUHGXEIR-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.15
Rot. Bonds4

About 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride

2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride (PubChem CID 171779744) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
PubChem CID171779744
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
SMILESCCc1cc(CC(C)C)cc(N2CCNCC2)c1C#N.Cl
InChIInChI=1S/C17H25N3.ClH/c1-4-15-10-14(9-13(2)3)11-17(16(15)12-18)20-7-5-19-6-8-20;/h10-11,13,19H,4-9H2,1-3H3;1H
InChIKeyJHKZYIGUHGXEIR-UHFFFAOYSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2735875
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1-(3-Cyanophenyl)piperazine
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1-(2,5-Xylyl)piperazine
CID 70542
1-(2-Isopropylphenyl)piperazine
CID 3608822
(4R,10aR)-4,6,7-Trimethyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 9920815
(4R,10aR)-4-Methyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole-7-carbonitrile
CID 44397731
(4R,10aS)-4,6,7-Trimethyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 44397752
1-[2-(2-Methylphenyl)phenyl]piperazine
CID 60196079
1-[3-(2-Methylphenyl)phenyl]piperazine
CID 60196080
2,4,7,8-Tetramethyl-1,2,3,4-tetrahydroquinoline hydrochloride
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1-(3-Ethylnaphthalen-1-yl)piperazine;hydrochloride
CID 45263166

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
The IUPAC name of 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride (CID 171779744) is 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
The canonical SMILES for 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride is CCc1cc(CC(C)C)cc(N2CCNCC2)c1C#N.Cl.
What is the InChIKey of 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
The InChIKey is JHKZYIGUHGXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.ClH/c1-4-15-10-14(9-13(2)3)11-17(16(15)12-18)20-7-5-19-6-8-20;/h10-11,13,19H,4-9H2,1-3H3;1H.
What are the key properties of 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride has a molecular weight of 307.87 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 171779744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).