1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one

C17H34N2O — CID 126654356

IUPAC1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
SMILESCC(C)(C)CCCCC(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H34N2O/c1-16(2,3)10-8-7-9-15(20)18-11-13-19(14-12-18)17(4,5)6/h7-14H2,1-6H3
InChIKeyVGUFSTBHZPGIAX-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.54
Rot. Bonds4

About 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one

1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one (PubChem CID 126654356) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
PubChem CID126654356
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
SMILESCC(C)(C)CCCCC(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H34N2O/c1-16(2,3)10-8-7-9-15(20)18-11-13-19(14-12-18)17(4,5)6/h7-14H2,1-6H3
InChIKeyVGUFSTBHZPGIAX-UHFFFAOYSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one
CID 61430483
7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one
CID 138647099
1-(4-tert-butylpiperazin-1-yl)-4-hydroxybutan-1-one
CID 79191284
1-(4-tert-butylpiperazin-1-yl)pentane-1,4-dione
CID 65416769
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325
3-(tert-butylamino)-1-(4-tert-butylpiperazin-1-yl)propan-1-one
CID 61430295
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
2-bromo-1-(4-tert-butylpiperazin-1-yl)ethanone
CID 63680684
5,5-dimethyl-1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 119564039
1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one
CID 150756332
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-6,6-dimethylheptan-1-one
CID 146549601

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one?
The IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one (CID 126654356) is 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one?
The canonical SMILES for 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one is CC(C)(C)CCCCC(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one?
The InChIKey is VGUFSTBHZPGIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-16(2,3)10-8-7-9-15(20)18-11-13-19(14-12-18)17(4,5)6/h7-14H2,1-6H3.
What are the key properties of 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one?
1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one has a molecular weight of 282.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one is sourced from PubChem (CID 126654356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).