N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

C17H27IN4O — CID 111134136

IUPACN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCCc1ccccc1.I
InChIInChI=1S/C17H26N4O.HI/c1-14(2)12-19-17(20-13-16(22)21(3)4)18-11-10-15-8-6-5-7-9-15;/h5-9H,1,10-13H2,2-4H3,(H2,18,19,20);1H
InChIKeyHDAYRTPJANZXMU-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.05
Rot. Bonds7

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

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111134136) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111134136
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC NameN,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCCc1ccccc1.I
InChIInChI=1S/C17H26N4O.HI/c1-14(2)12-19-17(20-13-16(22)21(3)4)18-11-10-15-8-6-5-7-9-15;/h5-9H,1,10-13H2,2-4H3,(H2,18,19,20);1H
InChIKeyHDAYRTPJANZXMU-UHFFFAOYSA-N
XLogP2.05
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
2-[[[2-(1H-indol-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035393
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035462
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110035262
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541467

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (CID 111134136) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NCCc1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is HDAYRTPJANZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-14(2)12-19-17(20-13-16(22)21(3)4)18-11-10-15-8-6-5-7-9-15;/h5-9H,1,10-13H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111134136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).