1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride

C24H37ClN2O — CID 23142553

IUPAC1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
SMILESCC1(C)CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C24H36N2O.ClH/c1-24(2)11-7-21(8-12-24)22-5-3-4-6-23(22)26-15-13-25(14-16-26)19-20-9-17-27-18-10-20;/h3-7,20H,8-19H2,1-2H3;1H
InChIKeyVEKHQMKIFDTSHF-UHFFFAOYSA-N
MW405.03 g/mol
LogP5.25
Rot. Bonds4

About 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride

1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride (PubChem CID 23142553) has the molecular formula C24H37ClN2O and a molecular weight of 405.03 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
PubChem CID23142553
Molecular FormulaC24H37ClN2O
Molecular Weight405.03 g/mol
Exact Mass404.26
IUPAC Name1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
SMILESCC1(C)CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C24H36N2O.ClH/c1-24(2)11-7-21(8-12-24)22-5-3-4-6-23(22)26-15-13-25(14-16-26)19-20-9-17-27-18-10-20;/h3-7,20H,8-19H2,1-2H3;1H
InChIKeyVEKHQMKIFDTSHF-UHFFFAOYSA-N
XLogP5.25
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.03
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride (CID 23142553) is 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride is CC1(C)CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.Cl.
What is the InChIKey of 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is VEKHQMKIFDTSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O.ClH/c1-24(2)11-7-21(8-12-24)22-5-3-4-6-23(22)26-15-13-25(14-16-26)19-20-9-17-27-18-10-20;/h3-7,20H,8-19H2,1-2H3;1H.
What are the key properties of 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 405.03 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 23142553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).