1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C16H24IN5 — CID 111042590

IUPAC1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCc2cn[nH]c2C)c1.I
InChIInChI=1S/C16H23N5.HI/c1-11-7-12(2)9-15(8-11)20-16(17)18-6-4-5-14-10-19-21-13(14)3;/h7-10H,4-6H2,1-3H3,(H,19,21)(H3,17,18,20);1H
InChIKeyAJMYPCPNMJFAGQ-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.31
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111042590) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111042590
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCc2cn[nH]c2C)c1.I
InChIInChI=1S/C16H23N5.HI/c1-11-7-12(2)9-15(8-11)20-16(17)18-6-4-5-14-10-19-21-13(14)3;/h7-10H,4-6H2,1-3H3,(H,19,21)(H3,17,18,20);1H
InChIKeyAJMYPCPNMJFAGQ-UHFFFAOYSA-N
XLogP3.31
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042581
1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042599
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111064164
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
1-(3,5-dimethylphenyl)-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111034928
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-amino-3-cyclopropyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 104884313

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111042590) is 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCc2cn[nH]c2C)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is AJMYPCPNMJFAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-11-7-12(2)9-15(8-11)20-16(17)18-6-4-5-14-10-19-21-13(14)3;/h7-10H,4-6H2,1-3H3,(H,19,21)(H3,17,18,20);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111042590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).