2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C17H24IN5 — CID 111052962

IUPAC2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C17H23N5.HI/c1-13(2)10-20-17(18)21-11-15-5-4-6-16(9-15)12-22-8-7-19-14(22)3;/h4-9H,1,10-12H2,2-3H3,(H3,18,20,21);1H
InChIKeyOJJHVFDUDKGRAT-UHFFFAOYSA-N
MW425.32 g/mol
LogP2.84
Rot. Bonds6

About 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111052962) has the molecular formula C17H24IN5 and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111052962
Molecular FormulaC17H24IN5
Molecular Weight425.32 g/mol
Exact Mass425.11
IUPAC Name2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C17H23N5.HI/c1-13(2)10-20-17(18)21-11-15-5-4-6-16(9-15)12-22-8-7-19-14(22)3;/h4-9H,1,10-12H2,2-3H3,(H3,18,20,21);1H
InChIKeyOJJHVFDUDKGRAT-UHFFFAOYSA-N
XLogP2.84
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111052907
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111052924
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929836
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938594
N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451948
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111845656
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929837
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277236

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111052962) is 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1cccc(Cn2ccnc2C)c1.I.
What is the InChIKey of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is OJJHVFDUDKGRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5.HI/c1-13(2)10-20-17(18)21-11-15-5-4-6-16(9-15)12-22-8-7-19-14(22)3;/h4-9H,1,10-12H2,2-3H3,(H3,18,20,21);1H.
What are the key properties of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 425.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111052962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).