2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione

C20H34N2O4 — CID 3056457

IUPAC2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione
SMILESCC(C)C(=O)C(C)(C)C(=O)N1CCN(C(=O)C(C)(C)C(=O)C(C)C)CC1
InChIInChI=1S/C20H34N2O4/c1-13(2)15(23)19(5,6)17(25)21-9-11-22(12-10-21)18(26)20(7,8)16(24)14(3)4/h13-14H,9-12H2,1-8H3
InChIKeyDSSBDBBSOUYIGJ-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.16
Rot. Bonds6

About 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione

2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione (PubChem CID 3056457) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione.

Molecular Properties

Compound Name2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione
PubChem CID3056457
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione
SMILESCC(C)C(=O)C(C)(C)C(=O)N1CCN(C(=O)C(C)(C)C(=O)C(C)C)CC1
InChIInChI=1S/C20H34N2O4/c1-13(2)15(23)19(5,6)17(25)21-9-11-22(12-10-21)18(26)20(7,8)16(24)14(3)4/h13-14H,9-12H2,1-8H3
InChIKeyDSSBDBBSOUYIGJ-UHFFFAOYSA-N
XLogP2.16
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 59855855
2-methyl-2-(methylamino)-1-[4-(2-methylpropanoyl)piperazin-1-yl]propan-1-one
CID 55122271
1-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropan-1-one
CID 71373201
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]propan-1-one
CID 79805487
(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 28705148
1-(4-acetyl-1,4-diazepan-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 103429771
2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3360236
2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 158455362
2-methyl-1-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]propan-1-one
CID 103732065
3-(azetidin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 130676059
3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
CID 108961221
2,2,3-trimethyl-1-morpholin-4-ylbutan-1-one
CID 23551857

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione?
The IUPAC name of 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione (CID 3056457) is 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione.
What is the SMILES notation for 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione?
The canonical SMILES for 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione is CC(C)C(=O)C(C)(C)C(=O)N1CCN(C(=O)C(C)(C)C(=O)C(C)C)CC1.
What is the InChIKey of 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione?
The InChIKey is DSSBDBBSOUYIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-13(2)15(23)19(5,6)17(25)21-9-11-22(12-10-21)18(26)20(7,8)16(24)14(3)4/h13-14H,9-12H2,1-8H3.
What are the key properties of 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione?
2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione has a molecular weight of 366.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione is sourced from PubChem (CID 3056457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).