N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C16H25IN4O2 — CID 111006148

IUPACN,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C16H24N4O2.HI/c1-4-10-17-16(19-13-15(21)20(2)3)18-11-12-22-14-8-6-5-7-9-14;/h4-9H,1,10-13H2,2-3H3,(H2,17,18,19);1H
InChIKeyIAIOIQWWEHJBHB-UHFFFAOYSA-N
MW432.31 g/mol
LogP1.49
Rot. Bonds8

About N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111006148) has the molecular formula C16H25IN4O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111006148
Molecular FormulaC16H25IN4O2
Molecular Weight432.31 g/mol
Exact Mass432.10
IUPAC NameN,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C16H24N4O2.HI/c1-4-10-17-16(19-13-15(21)20(2)3)18-11-12-22-14-8-6-5-7-9-14;/h4-9H,1,10-13H2,2-3H3,(H2,17,18,19);1H
InChIKeyIAIOIQWWEHJBHB-UHFFFAOYSA-N
XLogP1.49
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043232
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043233
2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365092
N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111363744
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-prop-2-enylguanidine;hydroiodide
CID 56801547
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111006148) is N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCCOc1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is IAIOIQWWEHJBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.HI/c1-4-10-17-16(19-13-15(21)20(2)3)18-11-12-22-14-8-6-5-7-9-14;/h4-9H,1,10-13H2,2-3H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111006148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).