methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate

C22H23N3O2 — CID 89097870

IUPACmethyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C3(C)N=C(N)N(C)C3=C3CC3)c2)c1
InChIInChI=1S/C22H23N3O2/c1-22(19(14-10-11-14)25(2)21(23)24-22)18-9-5-7-16(13-18)15-6-4-8-17(12-15)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24)
InChIKeyJNWQIXUZHPSDBA-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.66
Rot. Bonds3

About methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate

methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate (PubChem CID 89097870) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate
PubChem CID89097870
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namemethyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C3(C)N=C(N)N(C)C3=C3CC3)c2)c1
InChIInChI=1S/C22H23N3O2/c1-22(19(14-10-11-14)25(2)21(23)24-22)18-9-5-7-16(13-18)15-6-4-8-17(12-15)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24)
InChIKeyJNWQIXUZHPSDBA-UHFFFAOYSA-N
XLogP3.66
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate with MolForge

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Related Compounds

3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-(2-methylpropyl)benzamide
CID 59388025
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913
methyl 3-pyridin-4-ylbenzoate
CID 5152687
3-[(4R)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]benzamide
CID 57496605
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 178039598

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate (CID 89097870) is methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate is COC(=O)c1cccc(-c2cccc(C3(C)N=C(N)N(C)C3=C3CC3)c2)c1.
What is the InChIKey of methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate?
The InChIKey is JNWQIXUZHPSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(19(14-10-11-14)25(2)21(23)24-22)18-9-5-7-16(13-18)15-6-4-8-17(12-15)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24).
What are the key properties of methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate?
methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate has a molecular weight of 361.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-amino-5-cyclopropylidene-1,4-dimethylimidazol-4-yl)phenyl]benzoate is sourced from PubChem (CID 89097870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).