5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one

C11H21N2O2+ — CID 163602229

IUPAC5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one
SMILESCCC=CC[NH+]1C(=O)CNC(OC)C1C
InChIInChI=1S/C11H20N2O2/c1-4-5-6-7-13-9(2)11(15-3)12-8-10(13)14/h5-6,9,11-12H,4,7-8H2,1-3H3/p+1
InChIKeyGYQLHMCAELXPIP-UHFFFAOYSA-O
MW213.30 g/mol
LogP-0.67
Rot. Bonds4

About 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one

5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one (PubChem CID 163602229) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one.

Molecular Properties

Compound Name5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one
PubChem CID163602229
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one
SMILESCCC=CC[NH+]1C(=O)CNC(OC)C1C
InChIInChI=1S/C11H20N2O2/c1-4-5-6-7-13-9(2)11(15-3)12-8-10(13)14/h5-6,9,11-12H,4,7-8H2,1-3H3/p+1
InChIKeyGYQLHMCAELXPIP-UHFFFAOYSA-O
XLogP-0.67
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one?
The IUPAC name of 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one (CID 163602229) is 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one.
What is the SMILES notation for 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one?
The canonical SMILES for 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one is CCC=CC[NH+]1C(=O)CNC(OC)C1C.
What is the InChIKey of 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one?
The InChIKey is GYQLHMCAELXPIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O2/c1-4-5-6-7-13-9(2)11(15-3)12-8-10(13)14/h5-6,9,11-12H,4,7-8H2,1-3H3/p+1.
What are the key properties of 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one?
5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one has a molecular weight of 213.30 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-1-pent-2-enylpiperazin-1-ium-2-one is sourced from PubChem (CID 163602229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).