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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Related Compounds

3-methyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-1-one
CID 127707871
2,2,4-trimethyl-1-propan-2-ylpiperazine
CID 121368614
2-methyl-1-(2,2,3,3-tetramethylazetidin-1-yl)propan-1-one
CID 130734832
N,7-dimethyl-N-propan-2-yl-4,7-diazaspiro[2.5]octane-4-carboxamide;ethane
CID 156737041
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
(4-amino-5-bromo-3-pyridinyl)-(2,2,4-trimethylpiperazin-1-yl)methanone
CID 154788097
[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]-(2,2,4-trimethylpiperazin-1-yl)methanone
CID 167862413
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate
CID 140743841
4-(2,2,4-trimethylpiperazin-1-yl)butanoic acid
CID 57258120
1,6,6-trimethyl-4-propan-2-yl-1,4-diazepane
CID 143841678
2,2,4,7-tetramethyl-4,7-diazaspiro[2.5]octane
CID 170607893
N,N,2,2-tetramethylaziridine-1-carboxamide
CID 45084186

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).