2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C13H20FIN4O2 — CID 111089362

IUPAC2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C13H19FN4O2.HI/c1-9(8-20-2)17-13(15)16-7-12(19)18-11-5-3-10(14)4-6-11;/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H3,15,16,17);1H
InChIKeyDFHNAPCSNMRRHT-UHFFFAOYSA-N
MW410.23 g/mol
LogP1.32
Rot. Bonds6

About 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111089362) has the molecular formula C13H20FIN4O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111089362
Molecular FormulaC13H20FIN4O2
Molecular Weight410.23 g/mol
Exact Mass410.06
IUPAC Name2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(=O)Nc1ccc(F)cc1.I
InChIInChI=1S/C13H19FN4O2.HI/c1-9(8-20-2)17-13(15)16-7-12(19)18-11-5-3-10(14)4-6-11;/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H3,15,16,17);1H
InChIKeyDFHNAPCSNMRRHT-UHFFFAOYSA-N
XLogP1.32
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 51.32
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

2-[[amino-(butan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110919317
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111093023
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089284
N-(4-fluorophenyl)-2-(1-methoxypropan-2-ylamino)acetamide
CID 43179600
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037070
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-[[amino(propylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089279
2-[[amino(diethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089290
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090902
2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089345
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111824622

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111089362) is 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is COCC(C)N/C(N)=N/CC(=O)Nc1ccc(F)cc1.I.
What is the InChIKey of 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is DFHNAPCSNMRRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2.HI/c1-9(8-20-2)17-13(15)16-7-12(19)18-11-5-3-10(14)4-6-11;/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H3,15,16,17);1H.
What are the key properties of 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 410.23 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111089362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).