tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane

C47H103N9O — CID 158255635

IUPACtris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane
SMILESCC.CC(C)(C)C(=O)N1CCCCC1.CC(C)(C)N1CCNCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H19NO.3C9H20N2.C8H18N2.C2H6/c1-10(2,3)9(12)11-7-5-4-6-8-11;3*1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-6-4-9-5-7-10;1-2/h4-8H2,1-3H3;3*5-8H2,1-4H3;9H,4-7H2,1-3H3;1-2H3
InChIKeyGHGDFZBFJQEYNR-UHFFFAOYSA-N
MW810.40 g/mol
LogP6.86
Rot. Bonds

About tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane

tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane (PubChem CID 158255635) has the molecular formula C47H103N9O and a molecular weight of 810.40 g/mol. Its IUPAC name is tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane.

Molecular Properties

Compound Nametris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane
PubChem CID158255635
Molecular FormulaC47H103N9O
Molecular Weight810.40 g/mol
Exact Mass809.83
IUPAC Nametris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane
SMILESCC.CC(C)(C)C(=O)N1CCCCC1.CC(C)(C)N1CCNCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H19NO.3C9H20N2.C8H18N2.C2H6/c1-10(2,3)9(12)11-7-5-4-6-8-11;3*1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-6-4-9-5-7-10;1-2/h4-8H2,1-3H3;3*5-8H2,1-4H3;9H,4-7H2,1-3H3;1-2H3
InChIKeyGHGDFZBFJQEYNR-UHFFFAOYSA-N
XLogP6.86
TPSA55.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.40
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide
CID 157080063
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-4-(propan-2-ylamino)piperidine-4-carboxamide;N-[3-(dimethylamino)propyl]-N,1-dimethyl-4-(propan-2-ylamino)piperidine-4-carboxamide;N,1-dimethyl-N-(1-methylpiperidin-4-yl)-4-(propan-2-ylamino)piperidine-4-carboxamide;1-methyl-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 157734997
1-[2-(tert-butylamino)ethyl]-4-(3,3-dimethylbutyl)piperazine-2,5-dione;1-[2-(tert-butylamino)ethyl]-4-(3,3-dimethylbutyl)piperazin-2-one;4-[2-(tert-butylamino)ethyl]-1-(3,3-dimethylbutyl)piperazin-2-one;1-[3-(tert-butylamino)propyl]-4-(3,3-dimethylbutyl)piperazine-2,5-dione;1-[3-(tert-butylamino)propyl]-4-(3,3-dimethylbutyl)piperazin-2-one;4-[3-(tert-butylamino)propyl]-1-(3,3-dimethylbutyl)piperazin-2-one;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine
CID 158354433
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)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
CID 158792186
(2R,5S)-2,5-dimethyl-1-propan-2-ylpiperazine;1,4-di(propan-2-yl)piperazine;2-ethyl-4-methyl-1-propan-2-ylpiperazine;1-ethyl-4-propan-2-ylpiperazine;3-ethyl-1-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;2-methyl-1-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperazine;3-piperidin-1-yl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-propan-2-ylpiperazine;4-propan-2-ylpiperazin-2-one;1-(4-propan-2-ylpiperazin-1-yl)ethanone;1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 158792794
N-ethyl-3-methyl-N-propylbutanamide;N-ethyl-2-methyl-N-propylpropanamide;3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one;2-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]propan-1-one;3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;2-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one;1-(2-methylpropanoyl)-N-(2-methylpropyl)piperidine-4-carboxamide;3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 160884561
1,4-Dimethylpiperazine;methane;4-methylpiperazin-2-one;tris(1-methylpiperidine);1-methylpyrrolidine
CID 161160475
(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
CID 161249585
1-[2-(tert-butylamino)ethyl]-4-(3,3-dimethylbutyl)piperazine-2,5-dione;1-[2-(tert-butylamino)ethyl]-4-(3,3-dimethylbutyl)piperazin-2-one;4-[2-(tert-butylamino)ethyl]-1-(3,3-dimethylbutyl)piperazin-2-one;1-[3-(tert-butylamino)propyl]-4-(3,3-dimethylbutyl)piperazine-2,5-dione;1-[3-(tert-butylamino)propyl]-4-(3,3-dimethylbutyl)piperazin-2-one;4-[3-(tert-butylamino)propyl]-1-(3,3-dimethylbutyl)piperazin-2-one;N-[2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine;N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propyl]-2-methylpropan-2-amine
CID 161749717
2-(4-Methylpiperazin-1-yl)-1-piperazin-1-ylethanone;hexakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 162077646
N-butyl-N,2-dimethylpropanamide;1-(4-butylpiperazin-1-yl)-2-methylpropan-1-one;N-[2-(dimethylamino)ethyl]-N,2-dimethylpropanamide;N-[2-(dimethylamino)ethyl]-2-methylpropanamide;bis(N,2-dimethyl-N-pentylpropanamide);N-[2-[ethyl(methyl)amino]ethyl]-2-methylpropanamide;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;1-(4-heptylpiperazin-1-yl)-2-methylpropan-1-one;1-(4-hexylpiperazin-1-yl)-2-methylpropan-1-one;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;N-methyl-N-(2-methylpropyl)butan-1-amine;N-methyl-N-(2-methylpropyl)pentan-1-amine;2-methyl-1-(4-pentylpiperazin-1-yl)propan-1-one;2-methyl-1-(4-propylpiperazin-1-yl)propan-1-one
CID 163871352

Frequently Asked Questions

What is the IUPAC name of tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane?
The IUPAC name of tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane (CID 158255635) is tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane.
What is the SMILES notation for tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane?
The canonical SMILES for tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane is CC.CC(C)(C)C(=O)N1CCCCC1.CC(C)(C)N1CCNCC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane?
The InChIKey is GHGDFZBFJQEYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.3C9H20N2.C8H18N2.C2H6/c1-10(2,3)9(12)11-7-5-4-6-8-11;3*1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-6-4-9-5-7-10;1-2/h4-8H2,1-3H3;3*5-8H2,1-4H3;9H,4-7H2,1-3H3;1-2H3.
What are the key properties of tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane?
tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane has a molecular weight of 810.40 g/mol, XLogP of 6.86, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane is sourced from PubChem (CID 158255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).