2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C21H27FIN5O2 — CID 111148586

IUPAC2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C21H26FN5O2.HI/c1-2-23-21(24-15-20(29)25-16-7-9-17(28)10-8-16)27-13-11-26(12-14-27)19-6-4-3-5-18(19)22;/h3-10,28H,2,11-15H2,1H3,(H,23,24)(H,25,29);1H
InChIKeyFRYSUFTXOYQFMP-UHFFFAOYSA-N
MW527.38 g/mol
LogP2.88
Rot. Bonds5

About 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111148586) has the molecular formula C21H27FIN5O2 and a molecular weight of 527.38 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
PubChem CID111148586
Molecular FormulaC21H27FIN5O2
Molecular Weight527.38 g/mol
Exact Mass527.12
IUPAC Name2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C21H26FN5O2.HI/c1-2-23-21(24-15-20(29)25-16-7-9-17(28)10-8-16)27-13-11-26(12-14-27)19-6-4-3-5-18(19)22;/h3-10,28H,2,11-15H2,1H3,(H,23,24)(H,25,29);1H
InChIKeyFRYSUFTXOYQFMP-UHFFFAOYSA-N
XLogP2.88
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111185614
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 110961223
2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111165300
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-phenylacetamide
CID 111184702
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111185882
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111421421
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111185670
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111148365
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111148586) is 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
The InChIKey is FRYSUFTXOYQFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2.HI/c1-2-23-21(24-15-20(29)25-16-7-9-17(28)10-8-16)27-13-11-26(12-14-27)19-6-4-3-5-18(19)22;/h3-10,28H,2,11-15H2,1H3,(H,23,24)(H,25,29);1H.
What are the key properties of 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 527.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111148586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).