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

C22H30IN3O — CID 109392381

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)c1cccc2ccccc12.I
InChIInChI=1S/C22H29N3O.HI/c1-3-23-22(24-14-11-18-12-15-26-16-13-18)25-17(2)20-10-6-8-19-7-4-5-9-21(19)20;/h4-10,12,17H,3,11,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQMFZCARKOLSFNJ-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.81
Rot. Bonds6

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

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide (PubChem CID 109392381) has the molecular formula C22H30IN3O and a molecular weight of 479.41 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
PubChem CID109392381
Molecular FormulaC22H30IN3O
Molecular Weight479.41 g/mol
Exact Mass479.14
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)c1cccc2ccccc12.I
InChIInChI=1S/C22H29N3O.HI/c1-3-23-22(24-14-11-18-12-15-26-16-13-18)25-17(2)20-10-6-8-19-7-4-5-9-21(19)20;/h4-10,12,17H,3,11,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQMFZCARKOLSFNJ-UHFFFAOYSA-N
XLogP4.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.81
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
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-(3-phenylbutan-2-yl)guanidine;hydroiodide
CID 109393819
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109396854
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
N-[2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111330303
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
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109392300
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516266

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide (CID 109392381) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC(C)c1cccc2ccccc12.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
The InChIKey is QMFZCARKOLSFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.HI/c1-3-23-22(24-14-11-18-12-15-26-16-13-18)25-17(2)20-10-6-8-19-7-4-5-9-21(19)20;/h4-10,12,17H,3,11,13-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 4.81, 6 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-(1-naphthalen-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109392381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).