2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C20H24IN5O — CID 111791291

IUPAC2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(-n2cccn2)c1.I
InChIInChI=1S/C20H23N5O.HI/c1-21-20(22-12-14-26-19-9-3-2-4-10-19)23-16-17-7-5-8-18(15-17)25-13-6-11-24-25;/h2-11,13,15H,12,14,16H2,1H3,(H2,21,22,23);1H
InChIKeyRNLQEZXFWMQBSB-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.23
Rot. Bonds7

About 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111791291) has the molecular formula C20H24IN5O and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111791291
Molecular FormulaC20H24IN5O
Molecular Weight477.35 g/mol
Exact Mass477.10
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(-n2cccn2)c1.I
InChIInChI=1S/C20H23N5O.HI/c1-21-20(22-12-14-26-19-9-3-2-4-10-19)23-16-17-7-5-8-18(15-17)25-13-6-11-24-25;/h2-11,13,15H,12,14,16H2,1H3,(H2,21,22,23);1H
InChIKeyRNLQEZXFWMQBSB-UHFFFAOYSA-N
XLogP3.23
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.23
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

2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748
2-methyl-1-pentyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792083
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864107
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418634
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792129
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793880
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111250486
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-[(3-pyrazol-1-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111791486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111791291) is 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCc1cccc(-n2cccn2)c1.I.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RNLQEZXFWMQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.HI/c1-21-20(22-12-14-26-19-9-3-2-4-10-19)23-16-17-7-5-8-18(15-17)25-13-6-11-24-25;/h2-11,13,15H,12,14,16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111791291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).