2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide

C16H25IN6 — CID 110062247

IUPAC2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1cccc(C/N=C(\N)NCC=C)c1.I
InChIInChI=1S/C16H24N6.HI/c1-3-8-19-15(17)21-11-13-6-5-7-14(10-13)12-22-16(18)20-9-4-2;/h3-7,10H,1-2,8-9,11-12H2,(H3,17,19,21)(H3,18,20,22);1H
InChIKeyKOOZIJIBYNRPIY-UHFFFAOYSA-N
MW428.32 g/mol
LogP1.49
Rot. Bonds8

About 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide

2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 110062247) has the molecular formula C16H25IN6 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID110062247
Molecular FormulaC16H25IN6
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1cccc(C/N=C(\N)NCC=C)c1.I
InChIInChI=1S/C16H24N6.HI/c1-3-8-19-15(17)21-11-13-6-5-7-14(10-13)12-22-16(18)20-9-4-2;/h3-7,10H,1-2,8-9,11-12H2,(H3,17,19,21)(H3,18,20,22);1H
InChIKeyKOOZIJIBYNRPIY-UHFFFAOYSA-N
XLogP1.49
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 51.49
H-Bond Donors ≤ 54
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

3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972
2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110915996
4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
CID 110918617
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
2-[[3-[[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]methyl]phenyl]methyl]-1-[2-(dimethylamino)ethyl]guanidine
CID 10793911
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine
CID 111456477
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
2-[[amino-(prop-2-enylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110930350
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
2-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 119119982

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide (CID 110062247) is 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/Cc1cccc(C/N=C(\N)NCC=C)c1.I.
What is the InChIKey of 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is KOOZIJIBYNRPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.HI/c1-3-8-19-15(17)21-11-13-6-5-7-14(10-13)12-22-16(18)20-9-4-2;/h3-7,10H,1-2,8-9,11-12H2,(H3,17,19,21)(H3,18,20,22);1H.
What are the key properties of 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110062247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).