methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C20H23F4IN4O2 — CID 111890250

IUPACmethyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C20H22F4N4O2.HI/c1-3-25-18(26-11-13-4-8-16(9-5-13)28-19(29)30-2)27-12-14-6-7-15(21)10-17(14)20(22,23)24;/h4-10H,3,11-12H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyXBGSPZQKHMWITK-UHFFFAOYSA-N
MW554.33 g/mol
LogP4.90
Rot. Bonds6

About methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111890250) has the molecular formula C20H23F4IN4O2 and a molecular weight of 554.33 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111890250
Molecular FormulaC20H23F4IN4O2
Molecular Weight554.33 g/mol
Exact Mass554.08
IUPAC Namemethyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C20H22F4N4O2.HI/c1-3-25-18(26-11-13-4-8-16(9-5-13)28-19(29)30-2)27-12-14-6-7-15(21)10-17(14)20(22,23)24;/h4-10H,3,11-12H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyXBGSPZQKHMWITK-UHFFFAOYSA-N
XLogP4.90
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.33
LogP ≤ 54.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
methyl N-[4-[[[[(2,4-dimethylphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111938714
3-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111890141
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842850
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889892
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111889471
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
methyl N-[4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111708720
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111889781
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111890250) is methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccc(F)cc1C(F)(F)F.I.
What is the InChIKey of methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is XBGSPZQKHMWITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2.HI/c1-3-25-18(26-11-13-4-8-16(9-5-13)28-19(29)30-2)27-12-14-6-7-15(21)10-17(14)20(22,23)24;/h4-10H,3,11-12H2,1-2H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 554.33 g/mol, XLogP of 4.90, 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-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111890250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).