2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide

C17H19IN6 — CID 111088438

IUPAC2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccnc(-n3ccnc3)c2)c1.I
InChIInChI=1S/C17H18N6.HI/c1-13-3-2-4-15(9-13)22-17(18)21-11-14-5-6-20-16(10-14)23-8-7-19-12-23;/h2-10,12H,11H2,1H3,(H3,18,21,22);1H
InChIKeyLIRJMWMNNJFNRL-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.12
Rot. Bonds4

About 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111088438) has the molecular formula C17H19IN6 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111088438
Molecular FormulaC17H19IN6
Molecular Weight434.29 g/mol
Exact Mass434.07
IUPAC Name2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccnc(-n3ccnc3)c2)c1.I
InChIInChI=1S/C17H18N6.HI/c1-13-3-2-4-15(9-13)22-17(18)21-11-14-5-6-20-16(10-14)23-8-7-19-12-23;/h2-10,12H,11H2,1H3,(H3,18,21,22);1H
InChIKeyLIRJMWMNNJFNRL-UHFFFAOYSA-N
XLogP3.12
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088492
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111088490
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721534
1,1-diethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111088458
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111088495
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methylphenyl)guanidine
CID 111071703
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111088519
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599813

Frequently Asked Questions

What is the IUPAC name of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111088438) is 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2ccnc(-n3ccnc3)c2)c1.I.
What is the InChIKey of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is LIRJMWMNNJFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6.HI/c1-13-3-2-4-15(9-13)22-17(18)21-11-14-5-6-20-16(10-14)23-8-7-19-12-23;/h2-10,12H,11H2,1H3,(H3,18,21,22);1H.
What are the key properties of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111088438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).