5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one

C12H19N3O — CID 70571931

IUPAC5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one
SMILESC=C(C(=O)C(C)(C)CN(C)C)c1ncc[nH]1
InChIInChI=1S/C12H19N3O/c1-9(11-13-6-7-14-11)10(16)12(2,3)8-15(4)5/h6-7H,1,8H2,2-5H3,(H,13,14)
InChIKeyAEQNIIAWGTZYPM-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.58
Rot. Bonds5

About 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one

5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one (PubChem CID 70571931) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one
PubChem CID70571931
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one
SMILESC=C(C(=O)C(C)(C)CN(C)C)c1ncc[nH]1
InChIInChI=1S/C12H19N3O/c1-9(11-13-6-7-14-11)10(16)12(2,3)8-15(4)5/h6-7H,1,8H2,2-5H3,(H,13,14)
InChIKeyAEQNIIAWGTZYPM-UHFFFAOYSA-N
XLogP1.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one (CID 70571931) is 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one is C=C(C(=O)C(C)(C)CN(C)C)c1ncc[nH]1.
What is the InChIKey of 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is AEQNIIAWGTZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(11-13-6-7-14-11)10(16)12(2,3)8-15(4)5/h6-7H,1,8H2,2-5H3,(H,13,14).
What are the key properties of 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one?
5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 221.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(1H-imidazol-2-yl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 70571931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).