N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C23H24FIN4O2 — CID 111599949

IUPACN-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)Cc1cccc(F)c1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23FN4O2.HI/c24-18-7-4-6-17(14-18)15-22(29)26-12-13-27-23(25)28-19-8-5-11-21(16-19)30-20-9-2-1-3-10-20;/h1-11,14,16H,12-13,15H2,(H,26,29)(H3,25,27,28);1H
InChIKeyCEWYGSILBIJRFD-UHFFFAOYSA-N
MW534.37 g/mol
LogP4.32
Rot. Bonds8

About N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111599949) has the molecular formula C23H24FIN4O2 and a molecular weight of 534.37 g/mol. Its IUPAC name is N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111599949
Molecular FormulaC23H24FIN4O2
Molecular Weight534.37 g/mol
Exact Mass534.09
IUPAC NameN-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)Cc1cccc(F)c1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H23FN4O2.HI/c24-18-7-4-6-17(14-18)15-22(29)26-12-13-27-23(25)28-19-8-5-11-21(16-19)30-20-9-2-1-3-10-20;/h1-11,14,16H,12-13,15H2,(H,26,29)(H3,25,27,28);1H
InChIKeyCEWYGSILBIJRFD-UHFFFAOYSA-N
XLogP4.32
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.37
LogP ≤ 54.32
H-Bond Donors ≤ 53
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-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111092007
N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111092034
N-[2-(diaminomethylideneamino)ethyl]-2-(3-fluorophenyl)acetamide
CID 119112923
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
4-[[amino-(3-phenoxyanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111599045
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801782
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111599646
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111599949) is N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is I.N/C(=N\CCNC(=O)Cc1cccc(F)c1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is CEWYGSILBIJRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2.HI/c24-18-7-4-6-17(14-18)15-22(29)26-12-13-27-23(25)28-19-8-5-11-21(16-19)30-20-9-2-1-3-10-20;/h1-11,14,16H,12-13,15H2,(H,26,29)(H3,25,27,28);1H.
What are the key properties of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?
N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 534.37 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111599949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).