[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate

C13H14N4O2 — CID 168631323

IUPAC[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C=Nn1cc(C)nc1N
InChIInChI=1S/C13H14N4O2/c1-9-8-17(13(14)16-9)15-7-11-5-3-4-6-12(11)19-10(2)18/h3-8H,1-2H3,(H2,14,16)
InChIKeyVAGIVAGMVXDHKR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.58
Rot. Bonds3

About [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate

[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate (PubChem CID 168631323) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
PubChem CID168631323
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C=Nn1cc(C)nc1N
InChIInChI=1S/C13H14N4O2/c1-9-8-17(13(14)16-9)15-7-11-5-3-4-6-12(11)19-10(2)18/h3-8H,1-2H3,(H2,14,16)
InChIKeyVAGIVAGMVXDHKR-UHFFFAOYSA-N
XLogP1.58
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(2-pentoxyphenyl)methylideneamino]imidazol-2-amine
CID 168628888
4-methyl-1-[[2-(2-nitrophenoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168629881
4-methyl-1-[(2-phenylphenyl)methylideneamino]imidazol-2-amine
CID 168628686
1-[2-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]ethyl]pyrrolidin-2-one
CID 168630703
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629237
ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate
CID 168630024
methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
CID 168629487
1-[(2-cyclopropylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629566
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
CID 168630884
4-methyl-1-[(2-propylsulfanylphenyl)methylideneamino]imidazol-2-amine
CID 168628990
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate
CID 168630514
1-[(2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628497

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate (CID 168631323) is [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1ccccc1C=Nn1cc(C)nc1N.
What is the InChIKey of [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate?
The InChIKey is VAGIVAGMVXDHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-8-17(13(14)16-9)15-7-11-5-3-4-6-12(11)19-10(2)18/h3-8H,1-2H3,(H2,14,16).
What are the key properties of [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate?
[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate has a molecular weight of 258.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 168631323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).