ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine

C30H53N3 — CID 143579449

IUPACethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
SMILESCC.CC.CC.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C12H18N2.C12H17N.3C2H6/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;3*1-2/h3-6H,7-10H2,1-2H3;5-8H,2-4,9-10H2,1H3;3*1-2H3
InChIKeyPYZOQMZGJIOONL-UHFFFAOYSA-N
MW455.78 g/mol
LogP7.81
Rot. Bonds2

About ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine

ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine (PubChem CID 143579449) has the molecular formula C30H53N3 and a molecular weight of 455.78 g/mol. Its IUPAC name is ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine.

Molecular Properties

Compound Nameethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
PubChem CID143579449
Molecular FormulaC30H53N3
Molecular Weight455.78 g/mol
Exact Mass455.42
IUPAC Nameethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
SMILESCC.CC.CC.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C12H18N2.C12H17N.3C2H6/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;3*1-2/h3-6H,7-10H2,1-2H3;5-8H,2-4,9-10H2,1H3;3*1-2H3
InChIKeyPYZOQMZGJIOONL-UHFFFAOYSA-N
XLogP7.81
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 57.81
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-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
ethane;1-(4-methylphenyl)pyrrolidine;prop-1-ene
CID 145031830
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
ethane;1-methyl-4-(4-methylphenyl)piperazine;3-methylpyridine
CID 177158844
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050
6-methyl-2-(4-piperidin-1-ylphenyl)-3H-indole
CID 158814539
1,4-dimethylcyclohexane;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine
CID 167566334
1,4-dimethylpiperidine;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-(4-methylphenyl)piperidine
CID 167698889
1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane
CID 144607446
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
1-cyclohexyl-4-(4-methylphenyl)piperazine
CID 20655127

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine?
The IUPAC name of ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine (CID 143579449) is ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine.
What is the SMILES notation for ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine?
The canonical SMILES for ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine is CC.CC.CC.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine?
The InChIKey is PYZOQMZGJIOONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C12H17N.3C2H6/c1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;3*1-2/h3-6H,7-10H2,1-2H3;5-8H,2-4,9-10H2,1H3;3*1-2H3.
What are the key properties of ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine?
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine has a molecular weight of 455.78 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine is sourced from PubChem (CID 143579449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).