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

C22H28IN5 — CID 110950059

IUPAC1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H27N5.HI/c1-3-23-22(26-18(2)20-10-6-4-7-11-20)24-15-14-19-16-25-27(17-19)21-12-8-5-9-13-21;/h4-13,16-18H,3,14-15H2,1-2H3,(H2,23,24,26);1H
InChIKeyKHKAKEXZBCPESL-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.35
Rot. Bonds7

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

1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110950059) has the molecular formula C22H28IN5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID110950059
Molecular FormulaC22H28IN5
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H27N5.HI/c1-3-23-22(26-18(2)20-10-6-4-7-11-20)24-15-14-19-16-25-27(17-19)21-12-8-5-9-13-21;/h4-13,16-18H,3,14-15H2,1-2H3,(H2,23,24,26);1H
InChIKeyKHKAKEXZBCPESL-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine
CID 111126696
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949474
2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950057
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-cyclohexyl-3-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 110959175
1-ethyl-2-[2-(6-methyl-3-pyridinyl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545744
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956679
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 110950059) is 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1cnn(-c2ccccc2)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KHKAKEXZBCPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.HI/c1-3-23-22(26-18(2)20-10-6-4-7-11-20)24-15-14-19-16-25-27(17-19)21-12-8-5-9-13-21;/h4-13,16-18H,3,14-15H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110950059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).