1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H28IN5 — CID 111244832

IUPAC1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C22H27N5.HI/c1-3-23-22(24-15-19-10-8-18(2)9-11-19)25-16-20-6-4-7-21(14-20)17-27-13-5-12-26-27;/h4-14H,3,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyUYMXRRCGSMHRHQ-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.11
Rot. Bonds7

About 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111244832) has the molecular formula C22H28IN5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111244832
Molecular FormulaC22H28IN5
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C22H27N5.HI/c1-3-23-22(24-15-19-10-8-18(2)9-11-19)25-16-20-6-4-7-21(14-20)17-27-13-5-12-26-27;/h4-14H,3,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyUYMXRRCGSMHRHQ-UHFFFAOYSA-N
XLogP4.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.11
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

1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111266184
1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111901398
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111248215
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591396

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111244832) is 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UYMXRRCGSMHRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.HI/c1-3-23-22(24-15-19-10-8-18(2)9-11-19)25-16-20-6-4-7-21(14-20)17-27-13-5-12-26-27;/h4-14H,3,15-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111244832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).