N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

C21H26F3IN4O2 — CID 111324079

IUPACN-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-3-25-20(27-12-11-26-19(30)15-7-9-18(29)10-8-15)28-14(2)16-5-4-6-17(13-16)21(22,23)24;/h4-10,13-14,29H,3,11-12H2,1-2H3,(H,26,30)(H2,25,27,28);1H
InChIKeyOXQUARPFEKAHQM-UHFFFAOYSA-N
MW550.36 g/mol
LogP4.08
Rot. Bonds7

About N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (PubChem CID 111324079) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
PubChem CID111324079
Molecular FormulaC21H26F3IN4O2
Molecular Weight550.36 g/mol
Exact Mass550.11
IUPAC NameN-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-3-25-20(27-12-11-26-19(30)15-7-9-18(29)10-8-15)28-14(2)16-5-4-6-17(13-16)21(22,23)24;/h4-10,13-14,29H,3,11-12H2,1-2H3,(H,26,30)(H2,25,27,28);1H
InChIKeyOXQUARPFEKAHQM-UHFFFAOYSA-N
XLogP4.08
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-[2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111330303
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[ethylamino-(1-phenylethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 110948132
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324158
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide
CID 110949210
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 109402462
N-[4-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]butyl]benzamide
CID 51181257
2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111324103
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111324123
2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984519

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (CID 111324079) is N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(O)cc1)NC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The InChIKey is OXQUARPFEKAHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-3-25-20(27-12-11-26-19(30)15-7-9-18(29)10-8-15)28-14(2)16-5-4-6-17(13-16)21(22,23)24;/h4-10,13-14,29H,3,11-12H2,1-2H3,(H,26,30)(H2,25,27,28);1H.
What are the key properties of N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111324079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).