2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C17H30IN3O — CID 111607882

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC(C)(C)OC.I
InChIInChI=1S/C17H29N3O.HI/c1-7-18-16(20-12-17(4,5)21-6)19-11-15-9-8-13(2)10-14(15)3;/h8-10H,7,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyXKVMXGZRHQFNGE-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.40
Rot. Bonds6

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111607882) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111607882
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC(C)(C)OC.I
InChIInChI=1S/C17H29N3O.HI/c1-7-18-16(20-12-17(4,5)21-6)19-11-15-9-8-13(2)10-14(15)3;/h8-10H,7,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyXKVMXGZRHQFNGE-UHFFFAOYSA-N
XLogP3.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.40
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'}

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607883
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111607071
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605046
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607064
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605560
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607065

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111607882) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCC(C)(C)OC.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is XKVMXGZRHQFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-7-18-16(20-12-17(4,5)21-6)19-11-15-9-8-13(2)10-14(15)3;/h8-10H,7,11-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111607882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).