2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C20H24IN5 — CID 111134200

IUPAC2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C20H23N5.HI/c1-21-20(22-14-12-17-6-3-2-4-7-17)23-16-18-8-10-19(11-9-18)25-15-5-13-24-25;/h2-11,13,15H,12,14,16H2,1H3,(H2,21,22,23);1H
InChIKeyFHFDYYKJXVZQNZ-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.40
Rot. Bonds6

About 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111134200) has the molecular formula C20H24IN5 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111134200
Molecular FormulaC20H24IN5
Molecular Weight461.35 g/mol
Exact Mass461.11
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C20H23N5.HI/c1-21-20(22-14-12-17-6-3-2-4-7-17)23-16-18-8-10-19(11-9-18)25-15-5-13-24-25;/h2-11,13,15H,12,14,16H2,1H3,(H2,21,22,23);1H
InChIKeyFHFDYYKJXVZQNZ-UHFFFAOYSA-N
XLogP3.40
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863406
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111863897
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857978
N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864261
3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111863945
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863429

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111134200) is 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FHFDYYKJXVZQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5.HI/c1-21-20(22-14-12-17-6-3-2-4-7-17)23-16-18-8-10-19(11-9-18)25-15-5-13-24-25;/h2-11,13,15H,12,14,16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111134200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).