3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one

C13H23N3O — CID 79743734

IUPAC3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCCN(CC)C(C)(C)C(=O)Cc1nccn1C
InChIInChI=1S/C13H23N3O/c1-6-16(7-2)13(3,4)11(17)10-12-14-8-9-15(12)5/h8-9H,6-7,10H2,1-5H3
InChIKeySKXOUVPPQIFIFT-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.65
Rot. Bonds6

About 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one

3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 79743734) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
PubChem CID79743734
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCCN(CC)C(C)(C)C(=O)Cc1nccn1C
InChIInChI=1S/C13H23N3O/c1-6-16(7-2)13(3,4)11(17)10-12-14-8-9-15(12)5/h8-9H,6-7,10H2,1-5H3
InChIKeySKXOUVPPQIFIFT-UHFFFAOYSA-N
XLogP1.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
CID 79743927
1-(1-methylimidazol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105116272
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114529670
7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116574886
N,N-diethyl-3-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 62351352
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 81003658

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one (CID 79743734) is 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one is CCN(CC)C(C)(C)C(=O)Cc1nccn1C.
What is the InChIKey of 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is SKXOUVPPQIFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-6-16(7-2)13(3,4)11(17)10-12-14-8-9-15(12)5/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-methyl-1-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 79743734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).