3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride

C24H41ClN2 — CID 69216760

IUPAC3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCCCCC1CN(c2ccccc2C2CCC(C(C)(C)C)CC2)CCN1.Cl
InChIInChI=1S/C24H40N2.ClH/c1-5-6-9-21-18-26(17-16-25-21)23-11-8-7-10-22(23)19-12-14-20(15-13-19)24(2,3)4;/h7-8,10-11,19-21,25H,5-6,9,12-18H2,1-4H3;1H
InChIKeyCCARGJIXVLEEHD-UHFFFAOYSA-N
MW393.06 g/mol
LogP6.40
Rot. Bonds5

About 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride

3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride (PubChem CID 69216760) has the molecular formula C24H41ClN2 and a molecular weight of 393.06 g/mol. Its IUPAC name is 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride
PubChem CID69216760
Molecular FormulaC24H41ClN2
Molecular Weight393.06 g/mol
Exact Mass392.30
IUPAC Name3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCCCCC1CN(c2ccccc2C2CCC(C(C)(C)C)CC2)CCN1.Cl
InChIInChI=1S/C24H40N2.ClH/c1-5-6-9-21-18-26(17-16-25-21)23-11-8-7-10-22(23)19-12-14-20(15-13-19)24(2,3)4;/h7-8,10-11,19-21,25H,5-6,9,12-18H2,1-4H3;1H
InChIKeyCCARGJIXVLEEHD-UHFFFAOYSA-N
XLogP6.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.06
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride (CID 69216760) is 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride is CCCCC1CN(c2ccccc2C2CCC(C(C)(C)C)CC2)CCN1.Cl.
What is the InChIKey of 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride?
The InChIKey is CCARGJIXVLEEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2.ClH/c1-5-6-9-21-18-26(17-16-25-21)23-11-8-7-10-22(23)19-12-14-20(15-13-19)24(2,3)4;/h7-8,10-11,19-21,25H,5-6,9,12-18H2,1-4H3;1H.
What are the key properties of 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride?
3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride has a molecular weight of 393.06 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[2-(4-tert-butylcyclohexyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 69216760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).