ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine

C28H56N2O2 — CID 170739195

IUPACethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine
SMILESCC.CC.CC.Cc1ccc(N2CCN(CCOC(C)(C)CCOC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H38N2O2.3C2H6/c1-19-7-9-20(10-8-19)24-14-12-23(13-15-24)16-18-26-22(5,6)11-17-25-21(2,3)4;3*1-2/h7-10H,11-18H2,1-6H3;3*1-2H3
InChIKeyXOKIFHVPWQOAKG-UHFFFAOYSA-N
MW452.77 g/mol
LogP7.20
Rot. Bonds8

About ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine

ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine (PubChem CID 170739195) has the molecular formula C28H56N2O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Nameethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine
PubChem CID170739195
Molecular FormulaC28H56N2O2
Molecular Weight452.77 g/mol
Exact Mass452.43
IUPAC Nameethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine
SMILESCC.CC.CC.Cc1ccc(N2CCN(CCOC(C)(C)CCOC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H38N2O2.3C2H6/c1-19-7-9-20(10-8-19)24-14-12-23(13-15-24)16-18-26-22(5,6)11-17-25-21(2,3)4;3*1-2/h7-10H,11-18H2,1-6H3;3*1-2H3
InChIKeyXOKIFHVPWQOAKG-UHFFFAOYSA-N
XLogP7.20
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
CID 115942867
1-[4-(4-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 44785164
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
2-methyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine
CID 149478332
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
1-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
N-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 118857776
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine
CID 171429553
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine (CID 170739195) is ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine is CC.CC.CC.Cc1ccc(N2CCN(CCOC(C)(C)CCOC(C)(C)C)CC2)cc1.
What is the InChIKey of ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine?
The InChIKey is XOKIFHVPWQOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2.3C2H6/c1-19-7-9-20(10-8-19)24-14-12-23(13-15-24)16-18-26-22(5,6)11-17-25-21(2,3)4;3*1-2/h7-10H,11-18H2,1-6H3;3*1-2H3.
What are the key properties of ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine?
ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine has a molecular weight of 452.77 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 170739195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).