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

C13H19N3O — CID 67037586

IUPAC1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ncc(C(=O)C=CN(C)C)n1C1CCC1
InChIInChI=1S/C13H19N3O/c1-10-14-9-12(13(17)7-8-15(2)3)16(10)11-5-4-6-11/h7-9,11H,4-6H2,1-3H3
InChIKeyZIWARDDZQBBPGT-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.17
Rot. Bonds4

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

1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 67037586) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID67037586
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ncc(C(=O)C=CN(C)C)n1C1CCC1
InChIInChI=1S/C13H19N3O/c1-10-14-9-12(13(17)7-8-15(2)3)16(10)11-5-4-6-11/h7-9,11H,4-6H2,1-3H3
InChIKeyZIWARDDZQBBPGT-UHFFFAOYSA-N
XLogP2.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one (CID 67037586) is 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one is Cc1ncc(C(=O)C=CN(C)C)n1C1CCC1.
What is the InChIKey of 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ZIWARDDZQBBPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-14-9-12(13(17)7-8-15(2)3)16(10)11-5-4-6-11/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one?
1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutyl-2-methylimidazol-4-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 67037586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).