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

C21H34IN5O — CID 111713300

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H33N5O.HI/c1-3-8-18(12-14-27)15-24-21(22-4-2)23-13-11-19-16-25-26(17-19)20-9-6-5-7-10-20;/h5-7,9-10,16-18,27H,3-4,8,11-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyXSNLYLMULOLODW-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.39
Rot. Bonds11

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111713300) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111713300
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H33N5O.HI/c1-3-8-18(12-14-27)15-24-21(22-4-2)23-13-11-19-16-25-26(17-19)20-9-6-5-7-10-20;/h5-7,9-10,16-18,27H,3-4,8,11-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyXSNLYLMULOLODW-UHFFFAOYSA-N
XLogP3.39
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713294
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111611838
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111897757
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111708293
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393928

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111713300) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XSNLYLMULOLODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-3-8-18(12-14-27)15-24-21(22-4-2)23-13-11-19-16-25-26(17-19)20-9-6-5-7-10-20;/h5-7,9-10,16-18,27H,3-4,8,11-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111713300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).