4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one

C9H15N3O — CID 59703175

IUPAC4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one
SMILESCNC(C)(Cc1cnc[nH]1)C(C)=O
InChIInChI=1S/C9H15N3O/c1-7(13)9(2,10-3)4-8-5-11-6-12-8/h5-6,10H,4H2,1-3H3,(H,11,12)
InChIKeyHSFACFFRUHPKLI-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.52
Rot. Bonds4

About 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one

4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one (PubChem CID 59703175) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one
PubChem CID59703175
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one
SMILESCNC(C)(Cc1cnc[nH]1)C(C)=O
InChIInChI=1S/C9H15N3O/c1-7(13)9(2,10-3)4-8-5-11-6-12-8/h5-6,10H,4H2,1-3H3,(H,11,12)
InChIKeyHSFACFFRUHPKLI-UHFFFAOYSA-N
XLogP0.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
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N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
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N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
2-[acetyl(methyl)amino]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpropanamide
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4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one
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3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
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methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
CID 62761936

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one?
The IUPAC name of 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one (CID 59703175) is 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one?
The canonical SMILES for 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one is CNC(C)(Cc1cnc[nH]1)C(C)=O.
What is the InChIKey of 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one?
The InChIKey is HSFACFFRUHPKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7(13)9(2,10-3)4-8-5-11-6-12-8/h5-6,10H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one?
4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one has a molecular weight of 181.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one is sourced from PubChem (CID 59703175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).