methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate

C20H22N2O5 — CID 20667648

IUPACmethyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C20H22N2O5/c1-14-8-7-10-16(12-14)15(2)21-27-13-17-9-5-6-11-18(17)22(19(23)25-3)20(24)26-4/h5-12H,13H2,1-4H3/b21-15+
InChIKeyJVRPFEJRFLLPJK-RCCKNPSSSA-N
MW370.41 g/mol
LogP4.28
Rot. Bonds5

About methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate

methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate (PubChem CID 20667648) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
PubChem CID20667648
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C)c1
InChIInChI=1S/C20H22N2O5/c1-14-8-7-10-16(12-14)15(2)21-27-13-17-9-5-6-11-18(17)22(19(23)25-3)20(24)26-4/h5-12H,13H2,1-4H3/b21-15+
InChIKeyJVRPFEJRFLLPJK-RCCKNPSSSA-N
XLogP4.28
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
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

methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667655
methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667507
methyl N-methyl-N-[2-methyl-6-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667670
methyl N-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 54149185
methyl N-[2-[[(E)-1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-ethylcarbamate
CID 20667514
methyl N-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667537
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
CID 20667532
CID 20667532
methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
ethane;2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyethanamine
CID 144576154

Frequently Asked Questions

What is the IUPAC name of methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate?
The IUPAC name of methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate (CID 20667648) is methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate?
The canonical SMILES for methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate is COC(=O)N(C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C)c1.
What is the InChIKey of methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate?
The InChIKey is JVRPFEJRFLLPJK-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14-8-7-10-16(12-14)15(2)21-27-13-17-9-5-6-11-18(17)22(19(23)25-3)20(24)26-4/h5-12H,13H2,1-4H3/b21-15+.
What are the key properties of methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate?
methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate is sourced from PubChem (CID 20667648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).