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

C22H28IN5 — CID 111134174

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCCc1ccccc1.I
InChIInChI=1S/C22H27N5.HI/c1-2-23-22(24-14-13-19-9-5-3-6-10-19)25-15-21-16-26-27(18-21)17-20-11-7-4-8-12-20;/h3-12,16,18H,2,13-15,17H2,1H3,(H2,23,24,25);1H
InChIKeyBKVBEVFTGOLJOT-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.85
Rot. Bonds8

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

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111134174) has the molecular formula C22H28IN5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111134174
Molecular FormulaC22H28IN5
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCCc1ccccc1.I
InChIInChI=1S/C22H27N5.HI/c1-2-23-22(24-14-13-19-9-5-3-6-10-19)25-15-21-16-26-27(18-21)17-20-11-7-4-8-12-20;/h3-12,16,18H,2,13-15,17H2,1H3,(H2,23,24,25);1H
InChIKeyBKVBEVFTGOLJOT-UHFFFAOYSA-N
XLogP3.85
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.85
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-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849989
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
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2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
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2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
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2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
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1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393928
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
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2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111134174) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCCc1ccccc1.I.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is BKVBEVFTGOLJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.HI/c1-2-23-22(24-14-13-19-9-5-3-6-10-19)25-15-21-16-26-27(18-21)17-20-11-7-4-8-12-20;/h3-12,16,18H,2,13-15,17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111134174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).