(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one

C11H17N3O — CID 69222623

IUPAC(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cncc1C(=O)/C=C/N(C)C
InChIInChI=1S/C11H17N3O/c1-9(2)14-8-12-7-10(14)11(15)5-6-13(3)4/h5-9H,1-4H3/b6-5+
InChIKeyGOAKGOHLELBLIY-AATRIKPKSA-N
MW207.28 g/mol
LogP1.72
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one (PubChem CID 69222623) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
PubChem CID69222623
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cncc1C(=O)/C=C/N(C)C
InChIInChI=1S/C11H17N3O/c1-9(2)14-8-12-7-10(14)11(15)5-6-13(3)4/h5-9H,1-4H3/b6-5+
InChIKeyGOAKGOHLELBLIY-AATRIKPKSA-N
XLogP1.72
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 ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one (CID 69222623) is (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one is CC(C)n1cncc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
The InChIKey is GOAKGOHLELBLIY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9(2)14-8-12-7-10(14)11(15)5-6-13(3)4/h5-9H,1-4H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one has a molecular weight of 207.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 69222623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).