3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one

C16H28N2O3 — CID 177041106

IUPAC3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one
SMILESC=C(OC(C)OC(=C=O)C(C)C)N1CCN(C)CC1(C)C
InChIInChI=1S/C16H28N2O3/c1-12(2)15(10-19)21-14(4)20-13(3)18-9-8-17(7)11-16(18,5)6/h12,14H,3,8-9,11H2,1-2,4-7H3
InChIKeyPACXGRWJLDLZMS-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.23
Rot. Bonds6

About 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one

3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one (PubChem CID 177041106) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one
PubChem CID177041106
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one
SMILESC=C(OC(C)OC(=C=O)C(C)C)N1CCN(C)CC1(C)C
InChIInChI=1S/C16H28N2O3/c1-12(2)15(10-19)21-14(4)20-13(3)18-9-8-17(7)11-16(18,5)6/h12,14H,3,8-9,11H2,1-2,4-7H3
InChIKeyPACXGRWJLDLZMS-UHFFFAOYSA-N
XLogP2.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one?
The IUPAC name of 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one (CID 177041106) is 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one.
What is the SMILES notation for 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one?
The canonical SMILES for 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one is C=C(OC(C)OC(=C=O)C(C)C)N1CCN(C)CC1(C)C.
What is the InChIKey of 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one?
The InChIKey is PACXGRWJLDLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)15(10-19)21-14(4)20-13(3)18-9-8-17(7)11-16(18,5)6/h12,14H,3,8-9,11H2,1-2,4-7H3.
What are the key properties of 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one?
3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one has a molecular weight of 296.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[1-(2,2,4-trimethylpiperazin-1-yl)ethenoxy]ethoxy]but-1-en-1-one is sourced from PubChem (CID 177041106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).