2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C21H30IN5O — CID 109396854

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)c1cccc(-n2cccn2)c1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-22-21(23-12-8-18-9-14-27-15-10-18)25-17(2)19-6-4-7-20(16-19)26-13-5-11-24-26;/h4-7,9,11,13,16-17H,3,8,10,12,14-15H2,1-2H3,(H2,22,23,25);1H
InChIKeyHLZSHNGAZXYKGJ-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.84
Rot. Bonds7

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109396854) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID109396854
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)c1cccc(-n2cccn2)c1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-22-21(23-12-8-18-9-14-27-15-10-18)25-17(2)19-6-4-7-20(16-19)26-13-5-11-24-26;/h4-7,9,11,13,16-17H,3,8,10,12,14-15H2,1-2H3,(H2,22,23,25);1H
InChIKeyHLZSHNGAZXYKGJ-UHFFFAOYSA-N
XLogP3.84
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 109391147
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109407453
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
CID 109393819
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109392381
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392191
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
CID 75512876
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042682
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
CID 109394964
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042727
1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950059

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 109396854) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC(C)c1cccc(-n2cccn2)c1.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HLZSHNGAZXYKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-3-22-21(23-12-8-18-9-14-27-15-10-18)25-17(2)19-6-4-7-20(16-19)26-13-5-11-24-26;/h4-7,9,11,13,16-17H,3,8,10,12,14-15H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109396854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).