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

C19H28IN3O2 — CID 109392223

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H27N3O2.HI/c1-2-20-19(21-11-7-15-8-12-23-13-9-15)22-17-10-14-24-18-6-4-3-5-16(17)18;/h3-6,8,17H,2,7,9-14H2,1H3,(H2,20,21,22);1H
InChIKeyQCYPCLRSIROFLI-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.42
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109392223) has the molecular formula C19H28IN3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID109392223
Molecular FormulaC19H28IN3O2
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCOc2ccccc21.I
InChIInChI=1S/C19H27N3O2.HI/c1-2-20-19(21-11-7-15-8-12-23-13-9-15)22-17-10-14-24-18-6-4-3-5-16(17)18;/h3-6,8,17H,2,7,9-14H2,1H3,(H2,20,21,22);1H
InChIKeyQCYPCLRSIROFLI-UHFFFAOYSA-N
XLogP3.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.42
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393937
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 109391147
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
CID 109393819
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515307
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109394977
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109402305
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
CID 119152361

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 109392223) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is QCYPCLRSIROFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.HI/c1-2-20-19(21-11-7-15-8-12-23-13-9-15)22-17-10-14-24-18-6-4-3-5-16(17)18;/h3-6,8,17H,2,7,9-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109392223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).