benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane

C43H70N2O5S — CID 162055866

IUPACbenzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane
SMILESCC.CN1CCN(C(=O)CC(C)(C)C)CC1.COC.COC.CS(C)(=O)=O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C11H22N2O.4C6H6.C2H6O2S.2C2H6O.C2H6/c1-11(2,3)9-10(14)13-7-5-12(4)6-8-13;4*1-2-4-6-5-3-1;1-5(2,3)4;2*1-3-2;1-2/h5-9H2,1-4H3;4*1-6H;1-2H3;2*1-2H3;1-2H3
InChIKeyYZEAXLMTTXXHCL-UHFFFAOYSA-N
MW727.11 g/mol
LogP9.16
Rot. Bonds1

About benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane

benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane (PubChem CID 162055866) has the molecular formula C43H70N2O5S and a molecular weight of 727.11 g/mol. Its IUPAC name is benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane.

Molecular Properties

Compound Namebenzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane
PubChem CID162055866
Molecular FormulaC43H70N2O5S
Molecular Weight727.11 g/mol
Exact Mass726.50
IUPAC Namebenzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane
SMILESCC.CN1CCN(C(=O)CC(C)(C)C)CC1.COC.COC.CS(C)(=O)=O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C11H22N2O.4C6H6.C2H6O2S.2C2H6O.C2H6/c1-11(2,3)9-10(14)13-7-5-12(4)6-8-13;4*1-2-4-6-5-3-1;1-5(2,3)4;2*1-3-2;1-2/h5-9H2,1-4H3;4*1-6H;1-2H3;2*1-2H3;1-2H3
InChIKeyYZEAXLMTTXXHCL-UHFFFAOYSA-N
XLogP9.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.11
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
1-[4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108569704
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
CID 110346854
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90589120
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
CID 161165311
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038

Frequently Asked Questions

What is the IUPAC name of benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane?
The IUPAC name of benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane (CID 162055866) is benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane.
What is the SMILES notation for benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane?
The canonical SMILES for benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane is CC.CN1CCN(C(=O)CC(C)(C)C)CC1.COC.COC.CS(C)(=O)=O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane?
The InChIKey is YZEAXLMTTXXHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.4C6H6.C2H6O2S.2C2H6O.C2H6/c1-11(2,3)9-10(14)13-7-5-12(4)6-8-13;4*1-2-4-6-5-3-1;1-5(2,3)4;2*1-3-2;1-2/h5-9H2,1-4H3;4*1-6H;1-2H3;2*1-2H3;1-2H3.
What are the key properties of benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane?
benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane has a molecular weight of 727.11 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane is sourced from PubChem (CID 162055866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).