methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate

C19H18N4O2 — CID 168629487

IUPACmethyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2C=Nn2cc(C)nc2N)c1
InChIInChI=1S/C19H18N4O2/c1-13-12-23(19(20)22-13)21-11-16-6-3-4-9-17(16)14-7-5-8-15(10-14)18(24)25-2/h3-12H,1-2H3,(H2,20,22)
InChIKeyUVDIYMDBKPQCKH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.11
Rot. Bonds4

About methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate

methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate (PubChem CID 168629487) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
PubChem CID168629487
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Namemethyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2C=Nn2cc(C)nc2N)c1
InChIInChI=1S/C19H18N4O2/c1-13-12-23(19(20)22-13)21-11-16-6-3-4-9-17(16)14-7-5-8-15(10-14)18(24)25-2/h3-12H,1-2H3,(H2,20,22)
InChIKeyUVDIYMDBKPQCKH-UHFFFAOYSA-N
XLogP3.11
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
CID 168631010
ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate
CID 168630024
methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
CID 168628598
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate
CID 168630514
methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
CID 58214874
methyl 3-(2-amino-5-benzoyl-1,3-thiazol-4-yl)benzoate
CID 87074568
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
1-[(2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628497
methyl 3-quinolin-8-ylbenzoate
CID 4189037
methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
CID 70992018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate (CID 168629487) is methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccccc2C=Nn2cc(C)nc2N)c1.
What is the InChIKey of methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate?
The InChIKey is UVDIYMDBKPQCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13-12-23(19(20)22-13)21-11-16-6-3-4-9-17(16)14-7-5-8-15(10-14)18(24)25-2/h3-12H,1-2H3,(H2,20,22).
What are the key properties of methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate?
methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate is sourced from PubChem (CID 168629487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).