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

C20H32IN3O — CID 109393819

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)C(C)c1ccccc1.I
InChIInChI=1S/C20H31N3O.HI/c1-4-21-20(22-13-10-18-11-14-24-15-12-18)23-17(3)16(2)19-8-6-5-7-9-19;/h5-9,11,16-17H,4,10,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyYNVCHJAOGSQZLQ-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.09
Rot. Bonds7

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

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 109393819) has the molecular formula C20H32IN3O and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID109393819
Molecular FormulaC20H32IN3O
Molecular Weight457.40 g/mol
Exact Mass457.16
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)C(C)c1ccccc1.I
InChIInChI=1S/C20H31N3O.HI/c1-4-21-20(22-13-10-18-11-14-24-15-12-18)23-17(3)16(2)19-8-6-5-7-9-19;/h5-9,11,16-17H,4,10,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyYNVCHJAOGSQZLQ-UHFFFAOYSA-N
XLogP4.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109392381
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523
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-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109396854
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109392453
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109392454

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide (CID 109393819) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC(C)C(C)c1ccccc1.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is YNVCHJAOGSQZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.HI/c1-4-21-20(22-13-10-18-11-14-24-15-12-18)23-17(3)16(2)19-8-6-5-7-9-19;/h5-9,11,16-17H,4,10,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 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-(3-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 109393819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).