[2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate

C13H22N2O2 — CID 781275

IUPAC[2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#CCN1CCN(C)CC1
InChIInChI=1S/C13H22N2O2/c1-12(16)17-13(2,3)6-5-7-15-10-8-14(4)9-11-15/h7-11H2,1-4H3
InChIKeyRUJOJSWACJRMTC-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.58
Rot. Bonds2

About [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate

[2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate (PubChem CID 781275) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate
PubChem CID781275
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name[2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#CCN1CCN(C)CC1
InChIInChI=1S/C13H22N2O2/c1-12(16)17-13(2,3)6-5-7-15-10-8-14(4)9-11-15/h7-11H2,1-4H3
InChIKeyRUJOJSWACJRMTC-UHFFFAOYSA-N
XLogP0.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate?
The IUPAC name of [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate (CID 781275) is [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate.
What is the SMILES notation for [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate?
The canonical SMILES for [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate is CC(=O)OC(C)(C)C#CCN1CCN(C)CC1.
What is the InChIKey of [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate?
The InChIKey is RUJOJSWACJRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12(16)17-13(2,3)6-5-7-15-10-8-14(4)9-11-15/h7-11H2,1-4H3.
What are the key properties of [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate?
[2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate has a molecular weight of 238.33 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl] acetate is sourced from PubChem (CID 781275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).