ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate

C15H27N3O2 — CID 107817909

IUPACethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate
SMILESCCCCC(CC)Cn1c(C)nc(C(=O)OCC)c1N
InChIInChI=1S/C15H27N3O2/c1-5-8-9-12(6-2)10-18-11(4)17-13(14(18)16)15(19)20-7-3/h12H,5-10,16H2,1-4H3
InChIKeyLQYCQYNSABAOIK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.17
Rot. Bonds8

About ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate

ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate (PubChem CID 107817909) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate
PubChem CID107817909
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate
SMILESCCCCC(CC)Cn1c(C)nc(C(=O)OCC)c1N
InChIInChI=1S/C15H27N3O2/c1-5-8-9-12(6-2)10-18-11(4)17-13(14(18)16)15(19)20-7-3/h12H,5-10,16H2,1-4H3
InChIKeyLQYCQYNSABAOIK-UHFFFAOYSA-N
XLogP3.17
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
CID 103111500
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)-2-methylimidazole-4-carboxylate
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methyl 5-amino-1-(2-amino-2-oxoethyl)-2-methylimidazole-4-carboxylate
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ethyl 5-amino-2-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carboxylate
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3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid
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ethyl 5-amino-2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazole-4-carboxylate
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ethyl 5-amino-1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 107165086
ethyl 5-amino-2-ethyl-1-(2-methoxypropyl)imidazole-4-carboxylate
CID 102700414
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
7-(2-ethylhexyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-amine
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ethyl 5-amino-2-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]imidazole-4-carboxylate
CID 63824459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate (CID 107817909) is ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate is CCCCC(CC)Cn1c(C)nc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate?
The InChIKey is LQYCQYNSABAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-8-9-12(6-2)10-18-11(4)17-13(14(18)16)15(19)20-7-3/h12H,5-10,16H2,1-4H3.
What are the key properties of ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate?
ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 107817909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).