bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane

C35H68N4O2 — CID 162104862

IUPACbis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane
SMILESCC.CC.CCC.CCOC.CN1CCN(Cc2ccccc2)CC1.CN1CCN(Cc2ccccc2)CC1.CO
InChIInChI=1S/2C12H18N2.C3H8O.C3H8.2C2H6.CH4O/c2*1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;1-3-4-2;1-3-2;3*1-2/h2*2-6H,7-11H2,1H3;3H2,1-2H3;3H2,1-2H3;2*1-2H3;2H,1H3
InChIKeyZFJGCUWTYGKFEF-UHFFFAOYSA-N
MW576.96 g/mol
LogP6.60
Rot. Bonds5

About bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane

bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane (PubChem CID 162104862) has the molecular formula C35H68N4O2 and a molecular weight of 576.96 g/mol. Its IUPAC name is bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane.

Molecular Properties

Compound Namebis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane
PubChem CID162104862
Molecular FormulaC35H68N4O2
Molecular Weight576.96 g/mol
Exact Mass576.53
IUPAC Namebis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane
SMILESCC.CC.CCC.CCOC.CN1CCN(Cc2ccccc2)CC1.CN1CCN(Cc2ccccc2)CC1.CO
InChIInChI=1S/2C12H18N2.C3H8O.C3H8.2C2H6.CH4O/c2*1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;1-3-4-2;1-3-2;3*1-2/h2*2-6H,7-11H2,1H3;3H2,1-2H3;3H2,1-2H3;2*1-2H3;2H,1H3
InChIKeyZFJGCUWTYGKFEF-UHFFFAOYSA-N
XLogP6.60
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.96
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis(1-benzyl-4-methylpiperazine);carbanide;diiodovanadium;iodoethane;methanol;methoxyethane;triiodovanadium
CID 160621587
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-4-butylpiperazine;ethane
CID 90954358
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1,4-dimethylpiperazine;ethane;ethylbenzene
CID 90922002
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane?
The IUPAC name of bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane (CID 162104862) is bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane.
What is the SMILES notation for bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane?
The canonical SMILES for bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane is CC.CC.CCC.CCOC.CN1CCN(Cc2ccccc2)CC1.CN1CCN(Cc2ccccc2)CC1.CO.
What is the InChIKey of bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane?
The InChIKey is ZFJGCUWTYGKFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2.C3H8O.C3H8.2C2H6.CH4O/c2*1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;1-3-4-2;1-3-2;3*1-2/h2*2-6H,7-11H2,1H3;3H2,1-2H3;3H2,1-2H3;2*1-2H3;2H,1H3.
What are the key properties of bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane?
bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane has a molecular weight of 576.96 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane is sourced from PubChem (CID 162104862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).