2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H28FIN4O2 — CID 111980066

IUPAC2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4O2.HI/c1-5-10-19-17(21-12-16(23)22(3)4)20-11-13(2)24-15-8-6-14(18)7-9-15;/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyLAKIVZAGCILPFW-UHFFFAOYSA-N
MW466.34 g/mol
LogP2.24
Rot. Bonds8

About 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111980066) has the molecular formula C17H28FIN4O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111980066
Molecular FormulaC17H28FIN4O2
Molecular Weight466.34 g/mol
Exact Mass466.12
IUPAC Name2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C17H27FN4O2.HI/c1-5-10-19-17(21-12-16(23)22(3)4)20-11-13(2)24-15-8-6-14(18)7-9-15;/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyLAKIVZAGCILPFW-UHFFFAOYSA-N
XLogP2.24
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 52.24
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'}

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Related Compounds

2-[[[2-(4-fluorophenoxy)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544979
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111678855
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-propylacetamide
CID 111678856
2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035917
2-[[ethylamino-[2-(4-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111788641
2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111497766
2-[[(butan-2-ylamino)-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545076
2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502516
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365522
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111776233
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111979925

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111980066) is 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LAKIVZAGCILPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2.HI/c1-5-10-19-17(21-12-16(23)22(3)4)20-11-13(2)24-15-8-6-14(18)7-9-15;/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111980066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).