1-(2-benzylbutyl)-4-methylpiperazine;ethane

C22H44N2 — CID 90910266

IUPAC1-(2-benzylbutyl)-4-methylpiperazine;ethane
SMILESCC.CC.CC.CCC(Cc1ccccc1)CN1CCN(C)CC1
InChIInChI=1S/C16H26N2.3C2H6/c1-3-15(13-16-7-5-4-6-8-16)14-18-11-9-17(2)10-12-18;3*1-2/h4-8,15H,3,9-14H2,1-2H3;3*1-2H3
InChIKeyZNPRPEZCUQLFOR-UHFFFAOYSA-N
MW336.61 g/mol
LogP5.58
Rot. Bonds5

About 1-(2-benzylbutyl)-4-methylpiperazine;ethane

1-(2-benzylbutyl)-4-methylpiperazine;ethane (PubChem CID 90910266) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 1-(2-benzylbutyl)-4-methylpiperazine;ethane.

Molecular Properties

Compound Name1-(2-benzylbutyl)-4-methylpiperazine;ethane
PubChem CID90910266
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name1-(2-benzylbutyl)-4-methylpiperazine;ethane
SMILESCC.CC.CC.CCC(Cc1ccccc1)CN1CCN(C)CC1
InChIInChI=1S/C16H26N2.3C2H6/c1-3-15(13-16-7-5-4-6-8-16)14-18-11-9-17(2)10-12-18;3*1-2/h4-8,15H,3,9-14H2,1-2H3;3*1-2H3
InChIKeyZNPRPEZCUQLFOR-UHFFFAOYSA-N
XLogP5.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-ol
CID 59799485
1,4-dimethylpiperazine;ethane;ethylbenzene
CID 90922002
2-ethylbutylbenzene;methane
CID 158777195
N-(2-benzylbutyl)-1-methylpiperidin-4-amine
CID 50954737
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
(2R)-1-[4-[(2R)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 92573641
3-benzyl-2-methyl-1-(4-methylpiperazin-1-yl)pentan-3-ol
CID 10149456
1-(4-methylpiperazin-1-yl)-2-phenylethanol
CID 173220641
(2R)-2-benzylbutan-1-amine
CID 42325983
2-methyl-1-(4-methylpiperazin-1-yl)-3-phenylpentan-3-ol
CID 10125387
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbutyl)-4-methylpiperazine;ethane?
The IUPAC name of 1-(2-benzylbutyl)-4-methylpiperazine;ethane (CID 90910266) is 1-(2-benzylbutyl)-4-methylpiperazine;ethane.
What is the SMILES notation for 1-(2-benzylbutyl)-4-methylpiperazine;ethane?
The canonical SMILES for 1-(2-benzylbutyl)-4-methylpiperazine;ethane is CC.CC.CC.CCC(Cc1ccccc1)CN1CCN(C)CC1.
What is the InChIKey of 1-(2-benzylbutyl)-4-methylpiperazine;ethane?
The InChIKey is ZNPRPEZCUQLFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2.3C2H6/c1-3-15(13-16-7-5-4-6-8-16)14-18-11-9-17(2)10-12-18;3*1-2/h4-8,15H,3,9-14H2,1-2H3;3*1-2H3.
What are the key properties of 1-(2-benzylbutyl)-4-methylpiperazine;ethane?
1-(2-benzylbutyl)-4-methylpiperazine;ethane has a molecular weight of 336.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbutyl)-4-methylpiperazine;ethane is sourced from PubChem (CID 90910266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).