2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C17H29IN4 — CID 136924607

IUPAC2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(c1ccc(CC)cc1)N(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-6-14-7-9-15(10-8-14)16(21(4)5)12-20-17(18)19-11-13(2)3;/h7-10,16H,2,6,11-12H2,1,3-5H3,(H3,18,19,20);1H
InChIKeyJBIYQAJFAHWGSH-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.95
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 136924607) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID136924607
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(c1ccc(CC)cc1)N(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-6-14-7-9-15(10-8-14)16(21(4)5)12-20-17(18)19-11-13(2)3;/h7-10,16H,2,6,11-12H2,1,3-5H3,(H3,18,19,20);1H
InChIKeyJBIYQAJFAHWGSH-UHFFFAOYSA-N
XLogP2.95
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.95
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

1-(cyclobutylmethyl)-2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]guanidine
CID 111029516
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(2-methylprop-2-enyl)guanidine
CID 136924041
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110924771
2-[2-(dimethylamino)-3-ethylpentyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136924659
2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136726358
ethyl 4-[[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029513
1-(2-methylprop-2-enyl)-2-(2-phenylpropyl)guanidine
CID 136924616
2-[2-(4-fluorophenyl)-2-methoxyethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136926778
1-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]guanidine
CID 111029512
2-(3-methyl-2-phenylbutyl)-1-(2-methylprop-2-enyl)guanidine
CID 136921150
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 136924607) is 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(c1ccc(CC)cc1)N(C)C.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is JBIYQAJFAHWGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-6-14-7-9-15(10-8-14)16(21(4)5)12-20-17(18)19-11-13(2)3;/h7-10,16H,2,6,11-12H2,1,3-5H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 136924607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).