1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione

C13H20N2O2 — CID 64972504

IUPAC1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione
SMILESC#CC(C)(C)N1CC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C13H20N2O2/c1-6-13(4,5)15-8-11(16)14-10(12(15)17)7-9(2)3/h1,9-10H,7-8H2,2-5H3,(H,14,16)
InChIKeyMXPJFPPPEOKVJX-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.77
Rot. Bonds3

About 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione

1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 64972504) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID64972504
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione
SMILESC#CC(C)(C)N1CC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C13H20N2O2/c1-6-13(4,5)15-8-11(16)14-10(12(15)17)7-9(2)3/h1,9-10H,7-8H2,2-5H3,(H,14,16)
InChIKeyMXPJFPPPEOKVJX-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutan-2-yl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958124
1-(1-cyclopropylethyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960795
1-(3-methyl-2-propan-2-ylbutyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 102908614
1-(2-ethoxy-2-methylpropyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 114944458
1-(2,3-dimethylcyclohexyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64959091
1-(4,4-dimethylcyclohexyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64972851
1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960905
3-(2-methylpropyl)-1-(oxan-2-ylmethyl)piperazine-2,5-dione
CID 64879773
1-hexyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64879394
3-(2-methylpropyl)-1-octylpiperazine-2,5-dione
CID 64879391
1-(3-methoxycyclohexyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64879586
1-(3-methoxy-2-methylpropyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64968689

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione (CID 64972504) is 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione is C#CC(C)(C)N1CC(=O)NC(CC(C)C)C1=O.
What is the InChIKey of 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is MXPJFPPPEOKVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-6-13(4,5)15-8-11(16)14-10(12(15)17)7-9(2)3/h1,9-10H,7-8H2,2-5H3,(H,14,16).
What are the key properties of 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64972504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).