1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride

C27H45ClN2O2 — CID 23142414

IUPAC1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
SMILESCCC1(CC)CCC(c2ccc(OC)cc2N2CCN(CC3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C27H44N2O2.ClH/c1-4-27(5-2)12-8-23(9-13-27)25-7-6-24(30-3)20-26(25)29-16-14-28(15-17-29)21-22-10-18-31-19-11-22;/h6-7,20,22-23H,4-5,8-19,21H2,1-3H3;1H
InChIKeyZAQMJGFVEPALNP-UHFFFAOYSA-N
MW465.12 g/mol
LogP6.13
Rot. Bonds7

About 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride

1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride (PubChem CID 23142414) has the molecular formula C27H45ClN2O2 and a molecular weight of 465.12 g/mol. Its IUPAC name is 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
PubChem CID23142414
Molecular FormulaC27H45ClN2O2
Molecular Weight465.12 g/mol
Exact Mass464.32
IUPAC Name1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
SMILESCCC1(CC)CCC(c2ccc(OC)cc2N2CCN(CC3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C27H44N2O2.ClH/c1-4-27(5-2)12-8-23(9-13-27)25-7-6-24(30-3)20-26(25)29-16-14-28(15-17-29)21-22-10-18-31-19-11-22;/h6-7,20,22-23H,4-5,8-19,21H2,1-3H3;1H
InChIKeyZAQMJGFVEPALNP-UHFFFAOYSA-N
XLogP6.13
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.12
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride (CID 23142414) is 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride is CCC1(CC)CCC(c2ccc(OC)cc2N2CCN(CC3CCOCC3)CC2)CC1.Cl.
What is the InChIKey of 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is ZAQMJGFVEPALNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O2.ClH/c1-4-27(5-2)12-8-23(9-13-27)25-7-6-24(30-3)20-26(25)29-16-14-28(15-17-29)21-22-10-18-31-19-11-22;/h6-7,20,22-23H,4-5,8-19,21H2,1-3H3;1H.
What are the key properties of 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride?
1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 465.12 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-diethylcyclohexyl)-5-methoxyphenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 23142414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).