ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate

C10H17N3O2 — CID 20505227

IUPACethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate
SMILES[H]/N=C(/CCOCc1nc[nH]c1C)OCC
InChIInChI=1S/C10H17N3O2/c1-3-15-10(11)4-5-14-6-9-8(2)12-7-13-9/h7,11H,3-6H2,1-2H3,(H,12,13)/b11-10-
InChIKeySTAJLFGUVQVADF-KHPPLWFESA-N
MW211.26 g/mol
LogP1.64
Rot. Bonds6

About ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate

ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate (PubChem CID 20505227) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate.

Molecular Properties

Compound Nameethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate
PubChem CID20505227
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate
SMILES[H]/N=C(/CCOCc1nc[nH]c1C)OCC
InChIInChI=1S/C10H17N3O2/c1-3-15-10(11)4-5-14-6-9-8(2)12-7-13-9/h7,11H,3-6H2,1-2H3,(H,12,13)/b11-10-
InChIKeySTAJLFGUVQVADF-KHPPLWFESA-N
XLogP1.64
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate?
The IUPAC name of ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate (CID 20505227) is ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate.
What is the SMILES notation for ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate?
The canonical SMILES for ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate is [H]/N=C(/CCOCc1nc[nH]c1C)OCC.
What is the InChIKey of ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate?
The InChIKey is STAJLFGUVQVADF-KHPPLWFESA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-15-10(11)4-5-14-6-9-8(2)12-7-13-9/h7,11H,3-6H2,1-2H3,(H,12,13)/b11-10-.
What are the key properties of ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate?
ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate has a molecular weight of 211.26 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methyl-1H-imidazol-4-yl)methoxy]propanimidate is sourced from PubChem (CID 20505227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).