2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H26BrIN4O — CID 111322167

IUPAC2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)c1ccccc1Br.I
InChIInChI=1S/C17H25BrN4O.HI/c1-12(2)10-19-17(20-11-16(23)22(4)5)21-13(3)14-8-6-7-9-15(14)18;/h6-9,13H,1,10-11H2,2-5H3,(H2,19,20,21);1H
InChIKeyCWMXWIBNPOYHMW-UHFFFAOYSA-N
MW509.23 g/mol
LogP3.33
Rot. Bonds6

About 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111322167) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111322167
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC Name2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)c1ccccc1Br.I
InChIInChI=1S/C17H25BrN4O.HI/c1-12(2)10-19-17(20-11-16(23)22(4)5)21-13(3)14-8-6-7-9-15(14)18;/h6-9,13H,1,10-11H2,2-5H3,(H2,19,20,21);1H
InChIKeyCWMXWIBNPOYHMW-UHFFFAOYSA-N
XLogP3.33
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 53.33
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

N,N-dimethyl-2-[[[1-(5-methylfuran-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111366424
2-[[[1-(2-bromophenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037949
2-[[[1-(2-bromophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037941
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110045555
2-[1-(2-bromophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214650
2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111195440
N,N-dimethyl-2-[[[2-(2-methylphenoxy)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111503437
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111622652
2-[2-[1-(2-bromophenyl)ethylcarbamoylamino]phenyl]-N,N-dimethylacetamide
CID 60577056
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111326314

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111322167) is 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)c1ccccc1Br.I.
What is the InChIKey of 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CWMXWIBNPOYHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c1-12(2)10-19-17(20-11-16(23)22(4)5)21-13(3)14-8-6-7-9-15(14)18;/h6-9,13H,1,10-11H2,2-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-bromophenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111322167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).