methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate

C20H21F3N2O4 — CID 139659808

IUPACmethyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
SMILESCOCN(C(=O)OC)c1ccccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O4/c1-14(24-29-12-15-8-10-16(11-9-15)20(21,22)23)17-6-4-5-7-18(17)25(13-27-2)19(26)28-3/h4-11H,12-13H2,1-3H3/b24-14+
InChIKeyZGXSTXSCWRKWCA-ZVHZXABRSA-N
MW410.39 g/mol
LogP4.82
Rot. Bonds7

About methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate

methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate (PubChem CID 139659808) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
PubChem CID139659808
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Namemethyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
SMILESCOCN(C(=O)OC)c1ccccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O4/c1-14(24-29-12-15-8-10-16(11-9-15)20(21,22)23)17-6-4-5-7-18(17)25(13-27-2)19(26)28-3/h4-11H,12-13H2,1-3H3/b24-14+
InChIKeyZGXSTXSCWRKWCA-ZVHZXABRSA-N
XLogP4.82
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
CID 57427966
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
CID 123691657
CID 123691657
(2E)-N-(2-methoxyacetyl)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 11134406
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71958797
1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118238893
1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
CID 57413660
N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
CID 137298514
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883

Frequently Asked Questions

What is the IUPAC name of methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate?
The IUPAC name of methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate (CID 139659808) is methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate?
The canonical SMILES for methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate is COCN(C(=O)OC)c1ccccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate?
The InChIKey is ZGXSTXSCWRKWCA-ZVHZXABRSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-14(24-29-12-15-8-10-16(11-9-15)20(21,22)23)17-6-4-5-7-18(17)25(13-27-2)19(26)28-3/h4-11H,12-13H2,1-3H3/b24-14+.
What are the key properties of methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate?
methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate has a molecular weight of 410.39 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate is sourced from PubChem (CID 139659808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).