3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C20H26FIN4O — CID 111362792

IUPAC3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCc1ccccc1F.I
InChIInChI=1S/C20H25FN4O.HI/c1-3-23-20(24-12-11-16-8-4-5-10-18(16)21)25-14-15-7-6-9-17(13-15)19(26)22-2;/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyABENDPUABBXIOR-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.10
Rot. Bonds7

About 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111362792) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111362792
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC Name3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCc1ccccc1F.I
InChIInChI=1S/C20H25FN4O.HI/c1-3-23-20(24-12-11-16-8-4-5-10-18(16)21)25-14-15-7-6-9-17(13-15)19(26)22-2;/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyABENDPUABBXIOR-UHFFFAOYSA-N
XLogP3.10
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.10
H-Bond Donors ≤ 53
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

3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111604055
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111362792) is 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCc1ccccc1F.I.
What is the InChIKey of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ABENDPUABBXIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-3-23-20(24-12-11-16-8-4-5-10-18(16)21)25-14-15-7-6-9-17(13-15)19(26)22-2;/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111362792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).