2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H28FIN4O2 — CID 110043632

IUPAC2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C18H27FN4O2.HI/c1-5-10-20-18(22-13-17(24)23(3)4)21-12-15(6-2)25-16-9-7-8-14(19)11-16;/h5,7-9,11,15H,1,6,10,12-13H2,2-4H3,(H2,20,21,22);1H
InChIKeyCAYSXPVHOUWLPS-UHFFFAOYSA-N
MW478.35 g/mol
LogP2.41
Rot. Bonds9

About 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043632) has the molecular formula C18H28FIN4O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043632
Molecular FormulaC18H28FIN4O2
Molecular Weight478.35 g/mol
Exact Mass478.12
IUPAC Name2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C18H27FN4O2.HI/c1-5-10-20-18(22-13-17(24)23(3)4)21-12-15(6-2)25-16-9-7-8-14(19)11-16;/h5,7-9,11,15H,1,6,10,12-13H2,2-4H3,(H2,20,21,22);1H
InChIKeyCAYSXPVHOUWLPS-UHFFFAOYSA-N
XLogP2.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
2-[[(butan-2-ylamino)-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545076
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111965777

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043632) is 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC(CC)Oc1cccc(F)c1.I.
What is the InChIKey of 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CAYSXPVHOUWLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2.HI/c1-5-10-20-18(22-13-17(24)23(3)4)21-12-15(6-2)25-16-9-7-8-14(19)11-16;/h5,7-9,11,15H,1,6,10,12-13H2,2-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 478.35 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).