4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one

C12H20N2O — CID 59395904

IUPAC4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one
SMILESCCC(Cc1cnc[nH]1)C(=O)C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-5-9(11(15)12(2,3)4)6-10-7-13-8-14-10/h7-9H,5-6H2,1-4H3,(H,13,14)
InChIKeyZJFDUZULVYEJQV-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.59
Rot. Bonds4

About 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one

4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one (PubChem CID 59395904) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one
PubChem CID59395904
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one
SMILESCCC(Cc1cnc[nH]1)C(=O)C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-5-9(11(15)12(2,3)4)6-10-7-13-8-14-10/h7-9H,5-6H2,1-4H3,(H,13,14)
InChIKeyZJFDUZULVYEJQV-UHFFFAOYSA-N
XLogP2.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(tert-butylamino)-1-(1H-imidazol-5-yl)-4,4-dimethylpentan-3-one
CID 59834188
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
1-(1H-imidazol-5-yl)-4,4-dimethyl-2-[(2-methyl-3-oxobutan-2-yl)amino]hexan-3-one
CID 122629693
2-(1H-imidazol-5-ylmethyl)butanal
CID 121486226
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
CID 135230876
CID 59432002
CID 59432002
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one (CID 59395904) is 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one is CCC(Cc1cnc[nH]1)C(=O)C(C)(C)C.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one?
The InChIKey is ZJFDUZULVYEJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-9(11(15)12(2,3)4)6-10-7-13-8-14-10/h7-9H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one?
4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one has a molecular weight of 208.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 59395904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).