3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one

C13H21N3O2 — CID 68880754

IUPAC3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one
SMILESCOC(C)(C)n1c(C(=O)C=CN(C)C)cnc1C
InChIInChI=1S/C13H21N3O2/c1-10-14-9-11(12(17)7-8-15(4)5)16(10)13(2,3)18-6/h7-9H,1-6H3
InChIKeyLRJOVXDEVXSIIB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds5

About 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one

3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one (PubChem CID 68880754) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one
PubChem CID68880754
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one
SMILESCOC(C)(C)n1c(C(=O)C=CN(C)C)cnc1C
InChIInChI=1S/C13H21N3O2/c1-10-14-9-11(12(17)7-8-15(4)5)16(10)13(2,3)18-6/h7-9H,1-6H3
InChIKeyLRJOVXDEVXSIIB-UHFFFAOYSA-N
XLogP1.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one (CID 68880754) is 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one is COC(C)(C)n1c(C(=O)C=CN(C)C)cnc1C.
What is the InChIKey of 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one?
The InChIKey is LRJOVXDEVXSIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-14-9-11(12(17)7-8-15(4)5)16(10)13(2,3)18-6/h7-9H,1-6H3.
What are the key properties of 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one?
3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one has a molecular weight of 251.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[3-(2-methoxypropan-2-yl)-2-methylimidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 68880754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).