2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C21H26IN5O — CID 111904214

IUPAC2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccccc1Oc1ccccc1.I
InChIInChI=1S/C21H25N5O.HI/c1-22-21(23-13-7-15-26-16-8-14-25-26)24-17-18-9-5-6-12-20(18)27-19-10-3-2-4-11-19;/h2-6,8-12,14,16H,7,13,15,17H2,1H3,(H2,22,23,24);1H
InChIKeyJVSLNRZWUIUSMH-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.05
Rot. Bonds8

About 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904214) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904214
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccccc1Oc1ccccc1.I
InChIInChI=1S/C21H25N5O.HI/c1-22-21(23-13-7-15-26-16-8-14-25-26)24-17-18-9-5-6-12-20(18)27-19-10-3-2-4-11-19;/h2-6,8-12,14,16H,7,13,15,17H2,1H3,(H2,22,23,24);1H
InChIKeyJVSLNRZWUIUSMH-UHFFFAOYSA-N
XLogP4.05
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111880245
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905475
1-(2-ethoxyethyl)-2-methyl-3-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111894696
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903839
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905374
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905737
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111360795
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904214) is 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1ccccc1Oc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is JVSLNRZWUIUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-22-21(23-13-7-15-26-16-8-14-25-26)24-17-18-9-5-6-12-20(18)27-19-10-3-2-4-11-19;/h2-6,8-12,14,16H,7,13,15,17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).