3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one

C9H15N3O2 — CID 116594114

IUPAC3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCOCC(N)C(=O)Cc1nccn1C
InChIInChI=1S/C9H15N3O2/c1-12-4-3-11-9(12)5-8(13)7(10)6-14-2/h3-4,7H,5-6,10H2,1-2H3
InChIKeyQHYLYNLTZNXTLH-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.49
Rot. Bonds5

About 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one

3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 116594114) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
PubChem CID116594114
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCOCC(N)C(=O)Cc1nccn1C
InChIInChI=1S/C9H15N3O2/c1-12-4-3-11-9(12)5-8(13)7(10)6-14-2/h3-4,7H,5-6,10H2,1-2H3
InChIKeyQHYLYNLTZNXTLH-UHFFFAOYSA-N
XLogP-0.49
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116552034
3-amino-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 116549035
3-amino-5-methoxy-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116567317
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
4-(2-methoxyethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 102927313
3-amino-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116584036
1-cyclohexyl-1-ethoxy-3-(1-methylimidazol-2-yl)propan-2-one
CID 116751307
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
CID 79738546
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one (CID 116594114) is 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one is COCC(N)C(=O)Cc1nccn1C.
What is the InChIKey of 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is QHYLYNLTZNXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-12-4-3-11-9(12)5-8(13)7(10)6-14-2/h3-4,7H,5-6,10H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one?
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 197.24 g/mol, XLogP of -0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 116594114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).