(2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium

C13H25N2O3+ — CID 22182854

IUPAC(2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NC(CC)[N+](C)(C)CC(=O)OCC
InChIInChI=1S/C13H24N2O3/c1-7-11(14-13(17)10(3)4)15(5,6)9-12(16)18-8-2/h11H,3,7-9H2,1-2,4-6H3/p+1
InChIKeyJIGQCRRASXOQJP-UHFFFAOYSA-O
MW257.35 g/mol
LogP1.05
Rot. Bonds7

About (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium

(2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 22182854) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID22182854
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name(2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NC(CC)[N+](C)(C)CC(=O)OCC
InChIInChI=1S/C13H24N2O3/c1-7-11(14-13(17)10(3)4)15(5,6)9-12(16)18-8-2/h11H,3,7-9H2,1-2,4-6H3/p+1
InChIKeyJIGQCRRASXOQJP-UHFFFAOYSA-O
XLogP1.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
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CID 20659285

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium (CID 22182854) is (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NC(CC)[N+](C)(C)CC(=O)OCC.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is JIGQCRRASXOQJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O3/c1-7-11(14-13(17)10(3)4)15(5,6)9-12(16)18-8-2/h11H,3,7-9H2,1-2,4-6H3/p+1.
What are the key properties of (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium?
(2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 257.35 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-dimethyl-[1-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 22182854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).