2-(cis-4-benzoyloxycyclohexylamino)-5-nitro-N-(1,3-benzodioxol-5-ylmethyl)benzamide

HCID 22467652

Notes Reactions

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Basic information

Standard SMILES: O=C(OC1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIKey: YVIGSBURYABLBZ-UHFFFAOYSA-N
Molecular formula: C28H27N3O7
Average molar mass: 517.5 g/mol

Names & identifiers

Preferred name: 2-(cis-4-benzoyloxycyclohexylamino)-5-nitro-N-(1,3-benzodioxol-5-ylmethyl)benzamide
IUPAC: [4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitroanilino]cyclohexyl] benzoate

Names & synonyms

SCHEMBL6940696SCHEMBL6940697YVIGSBURYABLBZ-GRGXKFILSA-N2-(cis-4-benzoyloxycyclohexylamino)-5-nitro-N-(1,3-benzodioxol-5-ylmethyl)benzamide2-(cis4-benzoyloxycyclohexylamino)-5-nitro-N-(1,3-benzodioxol-5-ylmethyl)benzamide2-[cis-4-(benzoyloxy) cyclohexylamino]-5-nitro-N-(1,3-benzodioxol-5-ylmethyl)benzamide2-[cis-4-(benzoyloxy)cyclohexylamino]-5-nitro-N-(1,3-benzodioxol-5-ylmethyl)benzamide

Database identifiers

PubChem CID: 22467652

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 132 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 38
Formal charge: 0
Complexity: 822

Related reactions

2 records

New reaction record

HRID 804343As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1200469As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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