2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide

C12H15IN4 — CID 110915996

IUPAC2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccc(C#N)cc1.I
InChIInChI=1S/C12H14N4.HI/c1-2-7-15-12(14)16-9-11-5-3-10(8-13)4-6-11;/h2-6H,1,7,9H2,(H3,14,15,16);1H
InChIKeyRWLMMVFVZWQCJU-UHFFFAOYSA-N
MW342.18 g/mol
LogP1.77
Rot. Bonds4

About 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 110915996) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID110915996
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccc(C#N)cc1.I
InChIInChI=1S/C12H14N4.HI/c1-2-7-15-12(14)16-9-11-5-3-10(8-13)4-6-11;/h2-6H,1,7,9H2,(H3,14,15,16);1H
InChIKeyRWLMMVFVZWQCJU-UHFFFAOYSA-N
XLogP1.77
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 51.77
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

4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
CID 110918617
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110911948
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972
2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111109733
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine
CID 110917866
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925545
N'-[(4-cyanophenyl)methyl]-2-methylpropanimidamide
CID 63175750
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
2-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 119119982

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide (CID 110915996) is 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/Cc1ccc(C#N)cc1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is RWLMMVFVZWQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.HI/c1-2-7-15-12(14)16-9-11-5-3-10(8-13)4-6-11;/h2-6H,1,7,9H2,(H3,14,15,16);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 342.18 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110915996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).