ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate

C12H16N4O2 — CID 56875585

IUPACethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccnc1-c1nc[nH]c1C
InChIInChI=1S/C12H16N4O2/c1-3-18-10(17)4-6-16-7-5-13-12(16)11-9(2)14-8-15-11/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
InChIKeySHDUXCXWXAATOD-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.53
Rot. Bonds5

About ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate

ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate (PubChem CID 56875585) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate
PubChem CID56875585
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccnc1-c1nc[nH]c1C
InChIInChI=1S/C12H16N4O2/c1-3-18-10(17)4-6-16-7-5-13-12(16)11-9(2)14-8-15-11/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
InChIKeySHDUXCXWXAATOD-UHFFFAOYSA-N
XLogP1.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate (CID 56875585) is ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate is CCOC(=O)CCn1ccnc1-c1nc[nH]c1C.
What is the InChIKey of ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate?
The InChIKey is SHDUXCXWXAATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-18-10(17)4-6-16-7-5-13-12(16)11-9(2)14-8-15-11/h5,7-8H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate?
ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate has a molecular weight of 248.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]propanoate is sourced from PubChem (CID 56875585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).