methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate

C18H26N4O6 — CID 20655882

IUPACmethyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate
SMILESCO/N=C(C)/C(=N\OC)C(/C)=N/OCc1ccc(C)cc1N(OC)C(=O)OC
InChIInChI=1S/C18H26N4O6/c1-12-8-9-15(16(10-12)22(27-7)18(23)24-4)11-28-20-14(3)17(21-26-6)13(2)19-25-5/h8-10H,11H2,1-7H3/b19-13+,20-14+,21-17+
InChIKeyACJVGEJBOHCAPW-CEAWECCSSA-N
MW394.43 g/mol
LogP3.05
Rot. Bonds9

About methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate

methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate (PubChem CID 20655882) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate
PubChem CID20655882
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Namemethyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate
SMILESCO/N=C(C)/C(=N\OC)C(/C)=N/OCc1ccc(C)cc1N(OC)C(=O)OC
InChIInChI=1S/C18H26N4O6/c1-12-8-9-15(16(10-12)22(27-7)18(23)24-4)11-28-20-14(3)17(21-26-6)13(2)19-25-5/h8-10H,11H2,1-7H3/b19-13+,20-14+,21-17+
InChIKeyACJVGEJBOHCAPW-CEAWECCSSA-N
XLogP3.05
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate?
The IUPAC name of methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate (CID 20655882) is methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate.
What is the SMILES notation for methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate?
The canonical SMILES for methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate is CO/N=C(C)/C(=N\OC)C(/C)=N/OCc1ccc(C)cc1N(OC)C(=O)OC.
What is the InChIKey of methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate?
The InChIKey is ACJVGEJBOHCAPW-CEAWECCSSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-12-8-9-15(16(10-12)22(27-7)18(23)24-4)11-28-20-14(3)17(21-26-6)13(2)19-25-5/h8-10H,11H2,1-7H3/b19-13+,20-14+,21-17+.
What are the key properties of methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate?
methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate has a molecular weight of 394.43 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate is sourced from PubChem (CID 20655882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).