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

C21H28FIN4O2 — CID 111684541

IUPAC3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H27FN4O2.HI/c1-4-24-21(25-13-15(2)28-19-11-6-5-10-18(19)22)26-14-16-8-7-9-17(12-16)20(27)23-3;/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyAYDSSJYFWGPXCY-UHFFFAOYSA-N
MW514.38 g/mol
LogP3.33
Rot. Bonds8

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

3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111684541) has the molecular formula C21H28FIN4O2 and a molecular weight of 514.38 g/mol. Its IUPAC name is 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111684541
Molecular FormulaC21H28FIN4O2
Molecular Weight514.38 g/mol
Exact Mass514.12
IUPAC Name3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H27FN4O2.HI/c1-4-24-21(25-13-15(2)28-19-11-6-5-10-18(19)22)26-14-16-8-7-9-17(12-16)20(27)23-3;/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyAYDSSJYFWGPXCY-UHFFFAOYSA-N
XLogP3.33
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 53.33
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'}

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Related Compounds

4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111865424
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111681394
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111659709
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111684541) is 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is AYDSSJYFWGPXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.HI/c1-4-24-21(25-13-15(2)28-19-11-6-5-10-18(19)22)26-14-16-8-7-9-17(12-16)20(27)23-3;/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 514.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111684541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).