1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine

C33H53N3 — CID 167566334

IUPAC1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine
SMILESCC1CCC(C)CC1.Cc1ccc(C2CCN(C)CC2)cc1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C13H19N.C12H18N2.C8H16/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13;1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-7-3-5-8(2)6-4-7/h3-6,13H,7-10H2,1-2H3;3-6H,7-10H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyFIHLGJVQHFZWDL-UHFFFAOYSA-N
MW491.81 g/mol
LogP7.38
Rot. Bonds2

About 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine

1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine (PubChem CID 167566334) has the molecular formula C33H53N3 and a molecular weight of 491.81 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine
PubChem CID167566334
Molecular FormulaC33H53N3
Molecular Weight491.81 g/mol
Exact Mass491.42
IUPAC Name1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine
SMILESCC1CCC(C)CC1.Cc1ccc(C2CCN(C)CC2)cc1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C13H19N.C12H18N2.C8H16/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13;1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-7-3-5-8(2)6-4-7/h3-6,13H,7-10H2,1-2H3;3-6H,7-10H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyFIHLGJVQHFZWDL-UHFFFAOYSA-N
XLogP7.38
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.81
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethylpiperidine;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine
CID 167698889
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
bis(1-ethyl-4-methylpiperidine);1-(4-ethylphenyl)-4-methylpiperazine;4-(4-ethylphenyl)-1-methylpiperidine
CID 167649681
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
1,2-dimethyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine;2-(4-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 91560179
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
CID 143579449
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethyl propanoate;heptan-4-one;hexan-3-one;1-methyl-4-(4-methylphenyl)piperazine
CID 167615842
1-(3-methylcyclopentyl)-4-(4-methylphenyl)piperazine
CID 2845220
2-(4-methylphenyl)-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazole
CID 71171325
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
1-(1-methylazetidin-3-yl)-4-(4-methylphenyl)piperidine
CID 134579505

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine?
The IUPAC name of 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine (CID 167566334) is 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine.
What is the SMILES notation for 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine?
The canonical SMILES for 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine is CC1CCC(C)CC1.Cc1ccc(C2CCN(C)CC2)cc1.Cc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine?
The InChIKey is FIHLGJVQHFZWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H18N2.C8H16/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13;1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-7-3-5-8(2)6-4-7/h3-6,13H,7-10H2,1-2H3;3-6H,7-10H2,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine?
1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine has a molecular weight of 491.81 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine is sourced from PubChem (CID 167566334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).