1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride

C25H43ClN2O — CID 69280200

IUPAC1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(CC(C)C)CC2)c(C2(C)CCCC(C)C2(C)C)c1.Cl
InChIInChI=1S/C25H42N2O.ClH/c1-19(2)18-26-13-15-27(16-14-26)23-11-10-21(28-7)17-22(23)25(6)12-8-9-20(3)24(25,4)5;/h10-11,17,19-20H,8-9,12-16,18H2,1-7H3;1H
InChIKeyIXUIGSAHXDARLU-UHFFFAOYSA-N
MW423.09 g/mol
LogP6.00
Rot. Bonds5

About 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride

1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride (PubChem CID 69280200) has the molecular formula C25H43ClN2O and a molecular weight of 423.09 g/mol. Its IUPAC name is 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
PubChem CID69280200
Molecular FormulaC25H43ClN2O
Molecular Weight423.09 g/mol
Exact Mass422.31
IUPAC Name1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(CC(C)C)CC2)c(C2(C)CCCC(C)C2(C)C)c1.Cl
InChIInChI=1S/C25H42N2O.ClH/c1-19(2)18-26-13-15-27(16-14-26)23-11-10-21(28-7)17-22(23)25(6)12-8-9-20(3)24(25,4)5;/h10-11,17,19-20H,8-9,12-16,18H2,1-7H3;1H
InChIKeyIXUIGSAHXDARLU-UHFFFAOYSA-N
XLogP6.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.09
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
The IUPAC name of 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride (CID 69280200) is 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
The canonical SMILES for 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride is COc1ccc(N2CCN(CC(C)C)CC2)c(C2(C)CCCC(C)C2(C)C)c1.Cl.
What is the InChIKey of 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
The InChIKey is IXUIGSAHXDARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O.ClH/c1-19(2)18-26-13-15-27(16-14-26)23-11-10-21(28-7)17-22(23)25(6)12-8-9-20(3)24(25,4)5;/h10-11,17,19-20H,8-9,12-16,18H2,1-7H3;1H.
What are the key properties of 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride?
1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride has a molecular weight of 423.09 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(1,2,2,3-tetramethylcyclohexyl)phenyl]-4-(2-methylpropyl)piperazine;hydrochloride is sourced from PubChem (CID 69280200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).