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

C27H47ClN2O2 — CID 23141939

IUPAC1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
SMILESCCCCCN1CCN(c2cc(OC)c(OC)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C27H46N2O2.ClH/c1-8-9-10-11-28-12-14-29(15-13-28)23-17-25(31-7)24(30-6)16-22(23)21-18-26(2,3)20-27(4,5)19-21;/h16-17,21H,8-15,18-20H2,1-7H3;1H
InChIKeyXUNIRCNIFZSSJM-UHFFFAOYSA-N
MW467.14 g/mol
LogP6.76
Rot. Bonds8

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

1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride (PubChem CID 23141939) has the molecular formula C27H47ClN2O2 and a molecular weight of 467.14 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
PubChem CID23141939
Molecular FormulaC27H47ClN2O2
Molecular Weight467.14 g/mol
Exact Mass466.33
IUPAC Name1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
SMILESCCCCCN1CCN(c2cc(OC)c(OC)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C27H46N2O2.ClH/c1-8-9-10-11-28-12-14-29(15-13-28)23-17-25(31-7)24(30-6)16-22(23)21-18-26(2,3)20-27(4,5)19-21;/h16-17,21H,8-15,18-20H2,1-7H3;1H
InChIKeyXUNIRCNIFZSSJM-UHFFFAOYSA-N
XLogP6.76
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.14
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141674
1-[4-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142849
1-pentyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23142693
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141599
1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
CID 11988824
1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine
CID 23142016
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
4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride
CID 23141724
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 58767702
2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
CID 58767790
1-[4-methyl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 11245244

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
The IUPAC name of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride (CID 23141939) is 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
The canonical SMILES for 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride is CCCCCN1CCN(c2cc(OC)c(OC)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
The InChIKey is XUNIRCNIFZSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O2.ClH/c1-8-9-10-11-28-12-14-29(15-13-28)23-17-25(31-7)24(30-6)16-22(23)21-18-26(2,3)20-27(4,5)19-21;/h16-17,21H,8-15,18-20H2,1-7H3;1H.
What are the key properties of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride?
1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride has a molecular weight of 467.14 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride is sourced from PubChem (CID 23141939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).