2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C21H26IN5 — CID 110950057

IUPAC2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cnn(-c2ccccc2)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H25N5.HI/c1-17(19-9-5-3-6-10-19)25-21(22-2)23-14-13-18-15-24-26(16-18)20-11-7-4-8-12-20;/h3-12,15-17H,13-14H2,1-2H3,(H2,22,23,25);1H
InChIKeyQMGLKHJNXJIZLH-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.96
Rot. Bonds6

About 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110950057) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID110950057
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cnn(-c2ccccc2)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H25N5.HI/c1-17(19-9-5-3-6-10-19)25-21(22-2)23-14-13-18-15-24-26(16-18)20-11-7-4-8-12-20;/h3-12,15-17H,13-14H2,1-2H3,(H2,22,23,25);1H
InChIKeyQMGLKHJNXJIZLH-UHFFFAOYSA-N
XLogP3.96
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.96
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-methylpentyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111943708
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110999976
1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950059
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111358391
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111870444
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703003
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111857273
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111396071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 110950057) is 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1cnn(-c2ccccc2)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QMGLKHJNXJIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c1-17(19-9-5-3-6-10-19)25-21(22-2)23-14-13-18-15-24-26(16-18)20-11-7-4-8-12-20;/h3-12,15-17H,13-14H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110950057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).