bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane

C40H87N7O2 — CID 160639173

IUPACbis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane
SMILESC.CC.CC(C)(C)C(=O)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1=O
InChIInChI=1S/C10H19NO.C9H18N2O.2C9H20N2.C2H6.CH4/c1-10(2,3)9(12)11-7-5-4-6-8-11;1-9(2,3)11-6-5-10(4)8(12)7-11;2*1-9(2,3)11-7-5-10(4)6-8-11;1-2;/h4-8H2,1-3H3;5-7H2,1-4H3;2*5-8H2,1-4H3;1-2H3;1H4
InChIKeyRIYDBSPZUKQHJJ-UHFFFAOYSA-N
MW698.18 g/mol
LogP6.33
Rot. Bonds

About bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane

bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane (PubChem CID 160639173) has the molecular formula C40H87N7O2 and a molecular weight of 698.18 g/mol. Its IUPAC name is bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane.

Molecular Properties

Compound Namebis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane
PubChem CID160639173
Molecular FormulaC40H87N7O2
Molecular Weight698.18 g/mol
Exact Mass697.69
IUPAC Namebis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane
SMILESC.CC.CC(C)(C)C(=O)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1=O
InChIInChI=1S/C10H19NO.C9H18N2O.2C9H20N2.C2H6.CH4/c1-10(2,3)9(12)11-7-5-4-6-8-11;1-9(2,3)11-6-5-10(4)8(12)7-11;2*1-9(2,3)11-7-5-10(4)6-8-11;1-2;/h4-8H2,1-3H3;5-7H2,1-4H3;2*5-8H2,1-4H3;1-2H3;1H4
InChIKeyRIYDBSPZUKQHJJ-UHFFFAOYSA-N
XLogP6.33
TPSA56.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.18
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-(1-Methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 121529
4-Tert-butyl-1-(1-tert-butylpiperidin-4-yl)piperazin-2-one
CID 157437984
Bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane
CID 157499259
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 157835393
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 158075959
Methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 158211986
Methane;3,3,4,5,5-pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one;3,3,5,5-tetramethyl-1-[2-[6-[1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-ylamino]hexylamino]propyl]piperazin-2-one
CID 158412801
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 158906653
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 159002186
2,2-Dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;bis(2,2-dimethyl-1-piperidin-1-ylpropan-1-one)
CID 159054728
1-Ethyl-4-propan-2-ylpiperazine;1-ethyl-4-propan-2-ylpiperazin-2-one;methane;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
CID 159381634
2,2-Dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;bis(2,2-dimethyl-1-piperidin-1-ylpropan-1-one);methane
CID 160266678

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane?
The IUPAC name of bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane (CID 160639173) is bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane.
What is the SMILES notation for bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane?
The canonical SMILES for bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane is C.CC.CC(C)(C)C(=O)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1=O.
What is the InChIKey of bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane?
The InChIKey is RIYDBSPZUKQHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C9H18N2O.2C9H20N2.C2H6.CH4/c1-10(2,3)9(12)11-7-5-4-6-8-11;1-9(2,3)11-6-5-10(4)8(12)7-11;2*1-9(2,3)11-7-5-10(4)6-8-11;1-2;/h4-8H2,1-3H3;5-7H2,1-4H3;2*5-8H2,1-4H3;1-2H3;1H4.
What are the key properties of bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane?
bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane has a molecular weight of 698.18 g/mol, XLogP of 6.33, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane is sourced from PubChem (CID 160639173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).