1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride

C23H34ClN3 — CID 57390560

IUPAC1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2cccc(N3CCNCC3)n2)cc1.Cl
InChIInChI=1S/C23H33N3.ClH/c1-2-3-4-5-6-7-9-20-12-14-21(15-13-20)22-10-8-11-23(25-22)26-18-16-24-17-19-26;/h8,10-15,24H,2-7,9,16-19H2,1H3;1H
InChIKeyYKCOQSWGYSWRFZ-UHFFFAOYSA-N
MW388.00 g/mol
LogP5.48
Rot. Bonds9

About 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride

1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride (PubChem CID 57390560) has the molecular formula C23H34ClN3 and a molecular weight of 388.00 g/mol. Its IUPAC name is 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride
PubChem CID57390560
Molecular FormulaC23H34ClN3
Molecular Weight388.00 g/mol
Exact Mass387.24
IUPAC Name1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2cccc(N3CCNCC3)n2)cc1.Cl
InChIInChI=1S/C23H33N3.ClH/c1-2-3-4-5-6-7-9-20-12-14-21(15-13-20)22-10-8-11-23(25-22)26-18-16-24-17-19-26;/h8,10-15,24H,2-7,9,16-19H2,1H3;1H
InChIKeyYKCOQSWGYSWRFZ-UHFFFAOYSA-N
XLogP5.48
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Blonanserin
CID 125564
Quipazine
CID 5011
4-Methyl-2-piperazin-1-yl-quinoline
CID 598754
WZ 811
CID 11565518
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N-Methylquipazine
CID 5013
2-Pyridinamine, 6-methyl-N-(phenylmethyl)-
CID 112445
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-(4-Propyl-piperazin-1-yl)-quinoline
CID 11370427
Nct-503
CID 118796328
4-(4-Methylphenyl)-6-phenylpyridin-2-amine
CID 2113077
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride?
The IUPAC name of 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride (CID 57390560) is 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride?
The canonical SMILES for 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride is CCCCCCCCc1ccc(-c2cccc(N3CCNCC3)n2)cc1.Cl.
What is the InChIKey of 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride?
The InChIKey is YKCOQSWGYSWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3.ClH/c1-2-3-4-5-6-7-9-20-12-14-21(15-13-20)22-10-8-11-23(25-22)26-18-16-24-17-19-26;/h8,10-15,24H,2-7,9,16-19H2,1H3;1H.
What are the key properties of 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride?
1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride has a molecular weight of 388.00 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-octylphenyl)-2-pyridinyl]piperazine;hydrochloride is sourced from PubChem (CID 57390560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).