2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H29FIN5O — CID 111365522

IUPAC2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C17H28FN5O.HI/c1-6-19-17(21-12-16(24)23(4)5)20-11-15(22(2)3)13-7-9-14(18)10-8-13;/h7-10,15H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyIFXMEIIIPSYHFM-UHFFFAOYSA-N
MW465.36 g/mol
LogP1.69
Rot. Bonds7

About 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365522) has the molecular formula C17H29FIN5O and a molecular weight of 465.36 g/mol. Its IUPAC name is 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365522
Molecular FormulaC17H29FIN5O
Molecular Weight465.36 g/mol
Exact Mass465.14
IUPAC Name2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C17H28FN5O.HI/c1-6-19-17(21-12-16(24)23(4)5)20-11-15(22(2)3)13-7-9-14(18)10-8-13;/h7-10,15H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyIFXMEIIIPSYHFM-UHFFFAOYSA-N
XLogP1.69
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 51.69
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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364759
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929477
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111011119
1-[[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570262
2-[[ethylamino-[[2-(4-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364028
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111980066
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258653
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382557
N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111755378
2-[[ethylamino-[2-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364538

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365522) is 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N(C)C.I.
What is the InChIKey of 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IFXMEIIIPSYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5O.HI/c1-6-19-17(21-12-16(24)23(4)5)20-11-15(22(2)3)13-7-9-14(18)10-8-13;/h7-10,15H,6,11-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 465.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).