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

C26H41ClN2O — CID 23142965

IUPAC1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
SMILESCCC1(CC)CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C26H40N2O.ClH/c1-3-26(4-2)13-9-23(10-14-26)24-7-5-6-8-25(24)28-17-15-27(16-18-28)21-22-11-19-29-20-12-22;/h5-9,22H,3-4,10-21H2,1-2H3;1H
InChIKeyLOLNMAXKMQFGSB-UHFFFAOYSA-N
MW433.08 g/mol
LogP6.03
Rot. Bonds6

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

1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride (PubChem CID 23142965) has the molecular formula C26H41ClN2O and a molecular weight of 433.08 g/mol. Its IUPAC name is 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
PubChem CID23142965
Molecular FormulaC26H41ClN2O
Molecular Weight433.08 g/mol
Exact Mass432.29
IUPAC Name1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
SMILESCCC1(CC)CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C26H40N2O.ClH/c1-3-26(4-2)13-9-23(10-14-26)24-7-5-6-8-25(24)28-17-15-27(16-18-28)21-22-11-19-29-20-12-22;/h5-9,22H,3-4,10-21H2,1-2H3;1H
InChIKeyLOLNMAXKMQFGSB-UHFFFAOYSA-N
XLogP6.03
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.08
LogP ≤ 56.03
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-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride (CID 23142965) is 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride is CCC1(CC)CC=C(c2ccccc2N2CCN(CC3CCOCC3)CC2)CC1.Cl.
What is the InChIKey of 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is LOLNMAXKMQFGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O.ClH/c1-3-26(4-2)13-9-23(10-14-26)24-7-5-6-8-25(24)28-17-15-27(16-18-28)21-22-11-19-29-20-12-22;/h5-9,22H,3-4,10-21H2,1-2H3;1H.
What are the key properties of 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 433.08 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 23142965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).