methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate

C20H18N2O2Se — CID 46193381

IUPACmethyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(=N\NCc2ccccc2)c2ccc[se]2)cc1
InChIInChI=1S/C20H18N2O2Se/c1-24-20(23)17-11-9-16(10-12-17)19(18-8-5-13-25-18)22-21-14-15-6-3-2-4-7-15/h2-13,21H,14H2,1H3/b22-19+
InChIKeyWAQWATVEBFTXQZ-ZBJSNUHESA-N
MW397.34 g/mol
LogP3.07
Rot. Bonds6

About methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate

methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate (PubChem CID 46193381) has the molecular formula C20H18N2O2Se and a molecular weight of 397.34 g/mol. Its IUPAC name is methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate
PubChem CID46193381
Molecular FormulaC20H18N2O2Se
Molecular Weight397.34 g/mol
Exact Mass398.05
IUPAC Namemethyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(=N\NCc2ccccc2)c2ccc[se]2)cc1
InChIInChI=1S/C20H18N2O2Se/c1-24-20(23)17-11-9-16(10-12-17)19(18-8-5-13-25-18)22-21-14-15-6-3-2-4-7-15/h2-13,21H,14H2,1H3/b22-19+
InChIKeyWAQWATVEBFTXQZ-ZBJSNUHESA-N
XLogP3.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate 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 5-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]furan-2-carboxylate
CID 46193256
methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate
CID 73111904
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate
CID 20981911
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
N-benzyl-1,1-di(selenophen-2-yl)methanimine
CID 132543807
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate?
The IUPAC name of methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate (CID 46193381) is methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate?
The canonical SMILES for methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate is COC(=O)c1ccc(/C(=N\NCc2ccccc2)c2ccc[se]2)cc1.
What is the InChIKey of methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate?
The InChIKey is WAQWATVEBFTXQZ-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H18N2O2Se/c1-24-20(23)17-11-9-16(10-12-17)19(18-8-5-13-25-18)22-21-14-15-6-3-2-4-7-15/h2-13,21H,14H2,1H3/b22-19+.
What are the key properties of methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate?
methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate has a molecular weight of 397.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate is sourced from PubChem (CID 46193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).