2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C15H24IN3 — CID 110979890

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(C)cc1C)NCC.I
InChIInChI=1S/C15H23N3.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-12(3)10-13(14)4;/h5,7-8,10H,1,6,9,11H2,2-4H3,(H2,16,17,18);1H
InChIKeyLMTKMZMUWCXKCQ-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.16
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110979890) has the molecular formula C15H24IN3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110979890
Molecular FormulaC15H24IN3
Molecular Weight373.28 g/mol
Exact Mass373.10
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(C)cc1C)NCC.I
InChIInChI=1S/C15H23N3.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-12(3)10-13(14)4;/h5,7-8,10H,1,6,9,11H2,2-4H3,(H2,16,17,18);1H
InChIKeyLMTKMZMUWCXKCQ-UHFFFAOYSA-N
XLogP3.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607882
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982514
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607883
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine
CID 110982515
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967811
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
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-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665669
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 110979890) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1ccc(C)cc1C)NCC.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is LMTKMZMUWCXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-12(3)10-13(14)4;/h5,7-8,10H,1,6,9,11H2,2-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 373.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110979890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).