4-(dimethylamino)-4-imidazol-1-ylbutan-2-one

C9H15N3O — CID 91478094

IUPAC4-(dimethylamino)-4-imidazol-1-ylbutan-2-one
SMILESCC(=O)CC(N(C)C)n1ccnc1
InChIInChI=1S/C9H15N3O/c1-8(13)6-9(11(2)3)12-5-4-10-7-12/h4-5,7,9H,6H2,1-3H3
InChIKeyXXXRFIJSGVDRTL-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.92
Rot. Bonds4

About 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one

4-(dimethylamino)-4-imidazol-1-ylbutan-2-one (PubChem CID 91478094) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-4-imidazol-1-ylbutan-2-one
PubChem CID91478094
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-(dimethylamino)-4-imidazol-1-ylbutan-2-one
SMILESCC(=O)CC(N(C)C)n1ccnc1
InChIInChI=1S/C9H15N3O/c1-8(13)6-9(11(2)3)12-5-4-10-7-12/h4-5,7,9H,6H2,1-3H3
InChIKeyXXXRFIJSGVDRTL-UHFFFAOYSA-N
XLogP0.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-imidazol-1-ylheptane-2,6-dione
CID 165036024
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
1-imidazol-1-yl-N,N-dimethylethanamine
CID 123720804
carbonic acid;1-propan-2-ylimidazole
CID 175084414
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893
2-imidazol-1-ylpropanoic acid
CID 16788764
1-imidazol-1-ylpropyl acetate
CID 126696666
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
1-imidazol-1-ylethanol
CID 18366448
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
butan-2-one;1-methylimidazole
CID 161297940

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one?
The IUPAC name of 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one (CID 91478094) is 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one.
What is the SMILES notation for 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one?
The canonical SMILES for 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one is CC(=O)CC(N(C)C)n1ccnc1.
What is the InChIKey of 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one?
The InChIKey is XXXRFIJSGVDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-8(13)6-9(11(2)3)12-5-4-10-7-12/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one?
4-(dimethylamino)-4-imidazol-1-ylbutan-2-one has a molecular weight of 181.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-imidazol-1-ylbutan-2-one is sourced from PubChem (CID 91478094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).