1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride

C23H33Cl2N3 — CID 44553412

IUPAC1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride
SMILESCCCCCc1cc(CCN2CCN(c3ccc(Cl)cn3)CC2)ccc1C.Cl
InChIInChI=1S/C23H32ClN3.ClH/c1-3-4-5-6-21-17-20(8-7-19(21)2)11-12-26-13-15-27(16-14-26)23-10-9-22(24)18-25-23;/h7-10,17-18H,3-6,11-16H2,1-2H3;1H
InChIKeyOJAZJDOAOMIBCI-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.56
Rot. Bonds8

About 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride

1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride (PubChem CID 44553412) has the molecular formula C23H33Cl2N3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride
PubChem CID44553412
Molecular FormulaC23H33Cl2N3
Molecular Weight422.44 g/mol
Exact Mass421.21
IUPAC Name1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride
SMILESCCCCCc1cc(CCN2CCN(c3ccc(Cl)cn3)CC2)ccc1C.Cl
InChIInChI=1S/C23H32ClN3.ClH/c1-3-4-5-6-21-17-20(8-7-19(21)2)11-12-26-13-15-27(16-14-26)23-10-9-22(24)18-25-23;/h7-10,17-18H,3-6,11-16H2,1-2H3;1H
InChIKeyOJAZJDOAOMIBCI-UHFFFAOYSA-N
XLogP5.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride (CID 44553412) is 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride is CCCCCc1cc(CCN2CCN(c3ccc(Cl)cn3)CC2)ccc1C.Cl.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride?
The InChIKey is OJAZJDOAOMIBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3.ClH/c1-3-4-5-6-21-17-20(8-7-19(21)2)11-12-26-13-15-27(16-14-26)23-10-9-22(24)18-25-23;/h7-10,17-18H,3-6,11-16H2,1-2H3;1H.
What are the key properties of 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride?
1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride has a molecular weight of 422.44 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 44553412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).