1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine

C11H20N2O — CID 163222699

IUPAC1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine
SMILESC=CC(=C)OCCN1CCN(C)CC1
InChIInChI=1S/C11H20N2O/c1-4-11(2)14-10-9-13-7-5-12(3)6-8-13/h4H,1-2,5-10H2,3H3
InChIKeyKJLLXAYZBIVBEJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.95
Rot. Bonds5

About 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine

1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine (PubChem CID 163222699) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine
PubChem CID163222699
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine
SMILESC=CC(=C)OCCN1CCN(C)CC1
InChIInChI=1S/C11H20N2O/c1-4-11(2)14-10-9-13-7-5-12(3)6-8-13/h4H,1-2,5-10H2,3H3
InChIKeyKJLLXAYZBIVBEJ-UHFFFAOYSA-N
XLogP0.95
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine?
The IUPAC name of 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine (CID 163222699) is 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine?
The canonical SMILES for 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine is C=CC(=C)OCCN1CCN(C)CC1.
What is the InChIKey of 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine?
The InChIKey is KJLLXAYZBIVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-11(2)14-10-9-13-7-5-12(3)6-8-13/h4H,1-2,5-10H2,3H3.
What are the key properties of 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine?
1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine has a molecular weight of 196.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-buta-1,3-dien-2-yloxyethyl)-4-methylpiperazine is sourced from PubChem (CID 163222699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).