(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one

C10H17N3O — CID 58332246

IUPAC(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one
SMILESCC(=O)[C@H](Cc1cn(C)cn1)N(C)C
InChIInChI=1S/C10H17N3O/c1-8(14)10(12(2)3)5-9-6-13(4)7-11-9/h6-7,10H,5H2,1-4H3/t10-/m0/s1
InChIKeyQKSPHBYSCCJTQJ-JTQLQIEISA-N
MW195.27 g/mol
LogP0.48
Rot. Bonds4

About (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one

(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one (PubChem CID 58332246) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one
PubChem CID58332246
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one
SMILESCC(=O)[C@H](Cc1cn(C)cn1)N(C)C
InChIInChI=1S/C10H17N3O/c1-8(14)10(12(2)3)5-9-6-13(4)7-11-9/h6-7,10H,5H2,1-4H3/t10-/m0/s1
InChIKeyQKSPHBYSCCJTQJ-JTQLQIEISA-N
XLogP0.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one?
The IUPAC name of (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one (CID 58332246) is (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one?
The canonical SMILES for (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one is CC(=O)[C@H](Cc1cn(C)cn1)N(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one?
The InChIKey is QKSPHBYSCCJTQJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17N3O/c1-8(14)10(12(2)3)5-9-6-13(4)7-11-9/h6-7,10H,5H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one?
(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one has a molecular weight of 195.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one is sourced from PubChem (CID 58332246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).