ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate

C13H16F2N2O5 — CID 9076015

IUPACethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1cc(OC)c(OC(F)F)c(OC)c1
InChIInChI=1S/C13H16F2N2O5/c1-4-21-13(18)17-16-7-8-5-9(19-2)11(22-12(14)15)10(6-8)20-3/h5-7,12H,4H2,1-3H3,(H,17,18)/b16-7-
InChIKeyWSGWDESUQPNZDZ-APSNUPSMSA-N
MW318.28 g/mol
LogP2.39
Rot. Bonds7

About ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate

ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate (PubChem CID 9076015) has the molecular formula C13H16F2N2O5 and a molecular weight of 318.28 g/mol. Its IUPAC name is ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate
PubChem CID9076015
Molecular FormulaC13H16F2N2O5
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Nameethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1cc(OC)c(OC(F)F)c(OC)c1
InChIInChI=1S/C13H16F2N2O5/c1-4-21-13(18)17-16-7-8-5-9(19-2)11(22-12(14)15)10(6-8)20-3/h5-7,12H,4H2,1-3H3,(H,17,18)/b16-7-
InChIKeyWSGWDESUQPNZDZ-APSNUPSMSA-N
XLogP2.39
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9352006
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
CID 2643044
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316924
ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905460
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3497744
ethyl N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]carbamate
CID 54480255
[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]urea
CID 9017274
ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 6299739
tert-butyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethylphenyl]methylideneamino]carbamate
CID 9074714

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate (CID 9076015) is ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate is CCOC(=O)N/N=C\c1cc(OC)c(OC(F)F)c(OC)c1.
What is the InChIKey of ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate?
The InChIKey is WSGWDESUQPNZDZ-APSNUPSMSA-N. The full InChI is InChI=1S/C13H16F2N2O5/c1-4-21-13(18)17-16-7-8-5-9(19-2)11(22-12(14)15)10(6-8)20-3/h5-7,12H,4H2,1-3H3,(H,17,18)/b16-7-.
What are the key properties of ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate?
ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate has a molecular weight of 318.28 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 9076015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).