3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one

C11H17N3O — CID 68688176

IUPAC3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one
SMILESCCn1c(C(=O)C=CN(C)C)cnc1C
InChIInChI=1S/C11H17N3O/c1-5-14-9(2)12-8-10(14)11(15)6-7-13(3)4/h6-8H,5H2,1-4H3
InChIKeyPMTVSTZYSDEWJT-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.47
Rot. Bonds4

About 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one

3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one (PubChem CID 68688176) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one
PubChem CID68688176
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one
SMILESCCn1c(C(=O)C=CN(C)C)cnc1C
InChIInChI=1S/C11H17N3O/c1-5-14-9(2)12-8-10(14)11(15)6-7-13(3)4/h6-8H,5H2,1-4H3
InChIKeyPMTVSTZYSDEWJT-UHFFFAOYSA-N
XLogP1.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 67037586
(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
CID 16665723
3-(dimethylamino)-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one
CID 170986588
(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
CID 58127044
2-(dimethylamino)-3-ethylimidazole-4-carboxylic acid
CID 82376148
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729
(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
CID 69222623
3-(dimethylamino)-1-(3-methylpyrazin-2-yl)prop-2-en-1-one
CID 3308641
2-(3-ethyl-2-methylimidazol-4-yl)acetic acid
CID 55254160
1-(3-ethyl-2-methylimidazol-4-yl)-N,N-dimethylmethanamine
CID 117192906
3-(dimethylamino)-1-(2-ethylimidazol-1-yl)prop-2-en-1-one
CID 91609841
(3-ethyl-2-methylimidazol-4-yl)methanol
CID 117193179

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one (CID 68688176) is 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one is CCn1c(C(=O)C=CN(C)C)cnc1C.
What is the InChIKey of 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one?
The InChIKey is PMTVSTZYSDEWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-5-14-9(2)12-8-10(14)11(15)6-7-13(3)4/h6-8H,5H2,1-4H3.
What are the key properties of 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one?
3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one has a molecular weight of 207.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(3-ethyl-2-methylimidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 68688176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).