methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate

C11H19N3O2 — CID 103545613

IUPACmethyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CC(C)C(C)C)c1N
InChIInChI=1S/C11H19N3O2/c1-7(2)8(3)5-14-6-13-9(10(14)12)11(15)16-4/h6-8H,5,12H2,1-4H3
InChIKeyBEDVEZVIZCLIBL-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.54
Rot. Bonds4

About methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate

methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate (PubChem CID 103545613) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
PubChem CID103545613
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CC(C)C(C)C)c1N
InChIInChI=1S/C11H19N3O2/c1-7(2)8(3)5-14-6-13-9(10(14)12)11(15)16-4/h6-8H,5,12H2,1-4H3
InChIKeyBEDVEZVIZCLIBL-UHFFFAOYSA-N
XLogP1.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
CID 103545538
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
methyl 5-amino-1-(2-piperidin-1-ylpropyl)imidazole-4-carboxylate
CID 103545212
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114128436
methyl 5-amino-1-(1-methylsulfinylpropan-2-yl)imidazole-4-carboxylate
CID 103546168
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-[2-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 103545450
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545766

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate (CID 103545613) is methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate is COC(=O)c1ncn(CC(C)C(C)C)c1N.
What is the InChIKey of methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate?
The InChIKey is BEDVEZVIZCLIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)8(3)5-14-6-13-9(10(14)12)11(15)16-4/h6-8H,5,12H2,1-4H3.
What are the key properties of methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate?
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate is sourced from PubChem (CID 103545613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).