1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride

C26H45ClN2O — CID 23141674

IUPAC1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
SMILESCCCCCN1CCN(c2cc(OC)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C26H44N2O.ClH/c1-7-8-9-12-27-13-15-28(16-14-27)24-17-22(29-6)10-11-23(24)21-18-25(2,3)20-26(4,5)19-21;/h10-11,17,21H,7-9,12-16,18-20H2,1-6H3;1H
InChIKeyJJNQCGDYNLTXBT-UHFFFAOYSA-N
MW437.11 g/mol
LogP6.75
Rot. Bonds7

About 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride

1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride (PubChem CID 23141674) has the molecular formula C26H45ClN2O and a molecular weight of 437.11 g/mol. Its IUPAC name is 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
PubChem CID23141674
Molecular FormulaC26H45ClN2O
Molecular Weight437.11 g/mol
Exact Mass436.32
IUPAC Name1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
SMILESCCCCCN1CCN(c2cc(OC)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C26H44N2O.ClH/c1-7-8-9-12-27-13-15-28(16-14-27)24-17-22(29-6)10-11-23(24)21-18-25(2,3)20-26(4,5)19-21;/h10-11,17,21H,7-9,12-16,18-20H2,1-6H3;1H
InChIKeyJJNQCGDYNLTXBT-UHFFFAOYSA-N
XLogP6.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.11
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141939
1-[4-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142849
1-(cyclopropylmethyl)-4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23142174
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141599
2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
CID 58767790
1-pentyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23142693
1-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 23142557
tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 68976025
1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
CID 11988824
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23142311
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 58767702

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
The IUPAC name of 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride (CID 23141674) is 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride.
What is the SMILES notation for 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
The canonical SMILES for 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride is CCCCCN1CCN(c2cc(OC)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
The InChIKey is JJNQCGDYNLTXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O.ClH/c1-7-8-9-12-27-13-15-28(16-14-27)24-17-22(29-6)10-11-23(24)21-18-25(2,3)20-26(4,5)19-21;/h10-11,17,21H,7-9,12-16,18-20H2,1-6H3;1H.
What are the key properties of 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride has a molecular weight of 437.11 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride is sourced from PubChem (CID 23141674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).