1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid

C14H16N2O3 — CID 117193234

IUPAC1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid
SMILESCCn1c(COc2cccc(C)c2)cnc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-3-16-11(8-15-13(16)14(17)18)9-19-12-6-4-5-10(2)7-12/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyXPNZDGITHAXEHD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.49
Rot. Bonds5

About 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid

1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid (PubChem CID 117193234) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid
PubChem CID117193234
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid
SMILESCCn1c(COc2cccc(C)c2)cnc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-3-16-11(8-15-13(16)14(17)18)9-19-12-6-4-5-10(2)7-12/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyXPNZDGITHAXEHD-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-hydroxyphenoxy)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193242
1-ethyl-2-[(3-methylphenoxy)methyl]indole
CID 117173866
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
5-[(3-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 117212705
1-ethyl-5-[(3-methoxyphenoxy)methyl]imidazol-2-amine
CID 117193067
1-ethyl-5-fluoro-2-[(3-methylphenoxy)methyl]indole
CID 117177248
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 649346
1-ethyl-2-[(3-methylphenoxy)methyl]benzene
CID 70995774
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
CID 82168732

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid (CID 117193234) is 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid is CCn1c(COc2cccc(C)c2)cnc1C(=O)O.
What is the InChIKey of 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid?
The InChIKey is XPNZDGITHAXEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-16-11(8-15-13(16)14(17)18)9-19-12-6-4-5-10(2)7-12/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid?
1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-methylphenoxy)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 117193234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).