[3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate

C17H17N3O4 — CID 6509886

IUPAC[3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate
SMILESCNC(=O)O/N=C(/c1ccccc1)c1cccc(OC(=O)NC)c1
InChIInChI=1S/C17H17N3O4/c1-18-16(21)23-14-10-6-9-13(11-14)15(20-24-17(22)19-2)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,21)(H,19,22)/b20-15-
InChIKeyWYWBXFMCLWEVNJ-HKWRFOASSA-N
MW327.34 g/mol
LogP2.51
Rot. Bonds4

About [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate

[3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate (PubChem CID 6509886) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate
PubChem CID6509886
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate
SMILESCNC(=O)O/N=C(/c1ccccc1)c1cccc(OC(=O)NC)c1
InChIInChI=1S/C17H17N3O4/c1-18-16(21)23-14-10-6-9-13(11-14)15(20-24-17(22)19-2)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,21)(H,19,22)/b20-15-
InChIKeyWYWBXFMCLWEVNJ-HKWRFOASSA-N
XLogP2.51
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate (CID 6509886) is [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate is CNC(=O)O/N=C(/c1ccccc1)c1cccc(OC(=O)NC)c1.
What is the InChIKey of [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate?
The InChIKey is WYWBXFMCLWEVNJ-HKWRFOASSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-18-16(21)23-14-10-6-9-13(11-14)15(20-24-17(22)19-2)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,21)(H,19,22)/b20-15-.
What are the key properties of [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate?
[3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate has a molecular weight of 327.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-N-(methylcarbamoyloxy)-C-phenylcarbonimidoyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 6509886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).