methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate

C18H22N4O4 — CID 170412367

IUPACmethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cncn1C
InChIInChI=1S/C18H22N4O4/c1-12-7-6-8-14(17(21-25-5)18(23)24-4)15(12)10-26-20-13(2)16-9-19-11-22(16)3/h6-9,11H,10H2,1-5H3/b20-13+,21-17+
InChIKeyDMVIXIUBZLFZNY-YHHVCGRHSA-N
MW358.40 g/mol
LogP2.19
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 170412367) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID170412367
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cncn1C
InChIInChI=1S/C18H22N4O4/c1-12-7-6-8-14(17(21-25-5)18(23)24-4)15(12)10-26-20-13(2)16-9-19-11-22(16)3/h6-9,11H,10H2,1-5H3/b20-13+,21-17+
InChIKeyDMVIXIUBZLFZNY-YHHVCGRHSA-N
XLogP2.19
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729197
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729179
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrimidin-4-yl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729342

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate (CID 170412367) is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cncn1C.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is DMVIXIUBZLFZNY-YHHVCGRHSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12-7-6-8-14(17(21-25-5)18(23)24-4)15(12)10-26-20-13(2)16-9-19-11-22(16)3/h6-9,11H,10H2,1-5H3/b20-13+,21-17+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 358.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 170412367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).