1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane

C37H78N6O3 — CID 158649908

IUPAC1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane
SMILESCC.CC(C)(C)C(=O)N1CCCC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1=O
InChIInChI=1S/C9H18N2O.C9H20N2.C9H17NO.C8H17NO.C2H6/c1-9(2,3)11-6-5-10(4)8(12)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)8(11)10-6-4-5-7-10;1-8(2,3)9-4-6-10-7-5-9;1-2/h5-7H2,1-4H3;5-8H2,1-4H3;4-7H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyIBKOOVIMGCNUKW-UHFFFAOYSA-N
MW655.07 g/mol
LogP5.39
Rot. Bonds

About 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane

1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane (PubChem CID 158649908) has the molecular formula C37H78N6O3 and a molecular weight of 655.07 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane
PubChem CID158649908
Molecular FormulaC37H78N6O3
Molecular Weight655.07 g/mol
Exact Mass654.61
IUPAC Name1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane
SMILESCC.CC(C)(C)C(=O)N1CCCC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1=O
InChIInChI=1S/C9H18N2O.C9H20N2.C9H17NO.C8H17NO.C2H6/c1-9(2,3)11-6-5-10(4)8(12)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)8(11)10-6-4-5-7-10;1-8(2,3)9-4-6-10-7-5-9;1-2/h5-7H2,1-4H3;5-8H2,1-4H3;4-7H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyIBKOOVIMGCNUKW-UHFFFAOYSA-N
XLogP5.39
TPSA62.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.07
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Methylmorpholin-4-ium-4-yl)-1-[4-[2-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 199522
1,4-Dimethylpiperazine;1,4-dimethylpiperazin-2-one;ethane;methane;4-methylmorpholine;1-methylpyrrolidine
CID 157074834
1-Tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;methane;propane
CID 157653277
1-(Azetidin-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-morpholin-4-ylpropan-1-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
CID 158160489
1,4-Dimethylpiperazine;1,4-dimethylpiperazin-2-one;ethane;4-methylmorpholine;1-methylpyrrolidine
CID 158950728
1-(Azetidin-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-morpholin-4-ylpropan-1-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 160285391
4-(2,2-dimethylpropyl)morpholine;1-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)piperidine;N,N,2,2-tetramethylpropan-1-amine
CID 160771769
1-(4-Methylmorpholin-4-ium-4-yl)-2-[4-[1-(4-methylmorpholin-4-ium-4-yl)-1-oxopropan-2-yl]piperazin-1-yl]propan-1-one
CID 21126862
1-Morpholin-4-yl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55364693
1-(2,6-Dimethylmorpholin-4-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55364710
1-Morpholin-4-yl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55461987
2-[4-(2-Morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 60592794

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane (CID 158649908) is 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane is CC.CC(C)(C)C(=O)N1CCCC1.CC(C)(C)N1CCOCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1=O.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane?
The InChIKey is IBKOOVIMGCNUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C9H20N2.C9H17NO.C8H17NO.C2H6/c1-9(2,3)11-6-5-10(4)8(12)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)8(11)10-6-4-5-7-10;1-8(2,3)9-4-6-10-7-5-9;1-2/h5-7H2,1-4H3;5-8H2,1-4H3;4-7H2,1-3H3;4-7H2,1-3H3;1-2H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane?
1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane has a molecular weight of 655.07 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperazin-2-one;4-tert-butylmorpholine;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;ethane is sourced from PubChem (CID 158649908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).