1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide

C12H18IN3 — CID 111023973

IUPAC1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\N)Nc1ccc(CC)cc1.I
InChIInChI=1S/C12H17N3.HI/c1-3-9-14-12(13)15-11-7-5-10(4-2)6-8-11;/h3,5-8H,1,4,9H2,2H3,(H3,13,14,15);1H
InChIKeyRYOKYNYVMCDOCH-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide

1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide (PubChem CID 111023973) has the molecular formula C12H18IN3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide
PubChem CID111023973
Molecular FormulaC12H18IN3
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC Name1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\N)Nc1ccc(CC)cc1.I
InChIInChI=1S/C12H17N3.HI/c1-3-9-14-12(13)15-11-7-5-10(4-2)6-8-11;/h3,5-8H,1,4,9H2,2H3,(H3,13,14,15);1H
InChIKeyRYOKYNYVMCDOCH-UHFFFAOYSA-N
XLogP2.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.78
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-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-(2-ethyl-2-hydroxybutyl)-1-(4-ethylphenyl)guanidine
CID 111089067
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
2-[[amino-(4-ethylanilino)methylidene]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119117591
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058063
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide (CID 111023973) is 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide is C=CC/N=C(\N)Nc1ccc(CC)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide?
The InChIKey is RYOKYNYVMCDOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3.HI/c1-3-9-14-12(13)15-11-7-5-10(4-2)6-8-11;/h3,5-8H,1,4,9H2,2H3,(H3,13,14,15);1H.
What are the key properties of 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide?
1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide has a molecular weight of 331.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111023973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).