methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate

C13H14N4O3 — CID 168628598

IUPACmethyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C=Nn2cc(C)nc2N)ccc1O
InChIInChI=1S/C13H14N4O3/c1-8-7-17(13(14)16-8)15-6-9-3-4-11(18)10(5-9)12(19)20-2/h3-7,18H,1-2H3,(H2,14,16)
InChIKeyNGHWVDVMNRBODD-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.15
Rot. Bonds3

About methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate

methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate (PubChem CID 168628598) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
PubChem CID168628598
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Namemethyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(C=Nn2cc(C)nc2N)ccc1O
InChIInChI=1S/C13H14N4O3/c1-8-7-17(13(14)16-8)15-6-9-3-4-11(18)10(5-9)12(19)20-2/h3-7,18H,1-2H3,(H2,14,16)
InChIKeyNGHWVDVMNRBODD-UHFFFAOYSA-N
XLogP1.15
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
CID 168630051
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid
CID 168629671
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[(3-bromo-4-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628600
1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
CID 168629487
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide
CID 168628704
methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate
CID 158303991
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 168630145

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate (CID 168628598) is methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate is COC(=O)c1cc(C=Nn2cc(C)nc2N)ccc1O.
What is the InChIKey of methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate?
The InChIKey is NGHWVDVMNRBODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-7-17(13(14)16-8)15-6-9-3-4-11(18)10(5-9)12(19)20-2/h3-7,18H,1-2H3,(H2,14,16).
What are the key properties of methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate?
methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate has a molecular weight of 274.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate is sourced from PubChem (CID 168628598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).