4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C21H26F3IN4O — CID 111299778

IUPAC4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C21H25F3N4O.HI/c1-4-26-20(27-13-15-5-9-17(10-6-15)19(29)25-2)28(3)14-16-7-11-18(12-8-16)21(22,23)24;/h5-12H,4,13-14H2,1-3H3,(H,25,29)(H,26,27);1H
InChIKeyPWZSCBONPPBQEC-UHFFFAOYSA-N
MW534.36 g/mol
LogP4.28
Rot. Bonds6

About 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111299778) has the molecular formula C21H26F3IN4O and a molecular weight of 534.36 g/mol. Its IUPAC name is 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111299778
Molecular FormulaC21H26F3IN4O
Molecular Weight534.36 g/mol
Exact Mass534.11
IUPAC Name4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C21H25F3N4O.HI/c1-4-26-20(27-13-15-5-9-17(10-6-15)19(29)25-2)28(3)14-16-7-11-18(12-8-16)21(22,23)24;/h5-12H,4,13-14H2,1-3H3,(H,25,29)(H,26,27);1H
InChIKeyPWZSCBONPPBQEC-UHFFFAOYSA-N
XLogP4.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282946
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
N-methyl-4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 42540672
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111288961
N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111293574
methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111299929
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299837
3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111299778) is 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is PWZSCBONPPBQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O.HI/c1-4-26-20(27-13-15-5-9-17(10-6-15)19(29)25-2)28(3)14-16-7-11-18(12-8-16)21(22,23)24;/h5-12H,4,13-14H2,1-3H3,(H,25,29)(H,26,27);1H.
What are the key properties of 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 534.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111299778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).