2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one

C14H24N2O — CID 86610208

IUPAC2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one
SMILESC#CC(C)(C)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H24N2O/c1-7-14(5,6)16-10-8-15(9-11-16)12(17)13(2,3)4/h1H,8-11H2,2-6H3
InChIKeyBAMTWNBNARTLJH-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.59
Rot. Bonds1

About 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 86610208) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one
PubChem CID86610208
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one
SMILESC#CC(C)(C)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H24N2O/c1-7-14(5,6)16-10-8-15(9-11-16)12(17)13(2,3)4/h1H,8-11H2,2-6H3
InChIKeyBAMTWNBNARTLJH-UHFFFAOYSA-N
XLogP1.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one (CID 86610208) is 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one is C#CC(C)(C)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is BAMTWNBNARTLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-7-14(5,6)16-10-8-15(9-11-16)12(17)13(2,3)4/h1H,8-11H2,2-6H3.
What are the key properties of 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 236.36 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86610208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).