1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C15H22IN5O — CID 111182835

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1cccn1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C15H21N5O.HI/c1-16-15(17-9-11-20-10-3-8-19-20)18-12-13-4-6-14(21-2)7-5-13;/h3-8,10H,9,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyIDSHXHIWLXYLLT-UHFFFAOYSA-N
MW415.28 g/mol
LogP1.87
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111182835) has the molecular formula C15H22IN5O and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111182835
Molecular FormulaC15H22IN5O
Molecular Weight415.28 g/mol
Exact Mass415.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1cccn1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C15H21N5O.HI/c1-16-15(17-9-11-20-10-3-8-19-20)18-12-13-4-6-14(21-2)7-5-13;/h3-8,10H,9,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyIDSHXHIWLXYLLT-UHFFFAOYSA-N
XLogP1.87
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 51.87
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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111641471
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111846446
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111853679
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904996

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111182835) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCn1cccn1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is IDSHXHIWLXYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.HI/c1-16-15(17-9-11-20-10-3-8-19-20)18-12-13-4-6-14(21-2)7-5-13;/h3-8,10H,9,11-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 415.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111182835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).