methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate

C20H23F3N4O2 — CID 111420023

IUPACmethyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N4O2/c1-3-24-18(25-12-14-4-8-16(9-5-14)20(21,22)23)26-13-15-6-10-17(11-7-15)27-19(28)29-2/h4-11H,3,12-13H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyAGYNBWTYCHFALX-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.14
Rot. Bonds6

About methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate

methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate (PubChem CID 111420023) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
PubChem CID111420023
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Namemethyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N4O2/c1-3-24-18(25-12-14-4-8-16(9-5-14)20(21,22)23)26-13-15-6-10-17(11-7-15)27-19(28)29-2/h4-11H,3,12-13H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyAGYNBWTYCHFALX-UHFFFAOYSA-N
XLogP4.14
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111890250
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 110970081
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
methyl N-[4-[[[[(2,4-dimethylphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111938714
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate (CID 111420023) is methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is AGYNBWTYCHFALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-3-24-18(25-12-14-4-8-16(9-5-14)20(21,22)23)26-13-15-6-10-17(11-7-15)27-19(28)29-2/h4-11H,3,12-13H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111420023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).