1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide

C21H35IN4O — CID 109391369

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCC1=CCOCC1)c1ccccc1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-25(5-2)20(19-9-7-6-8-10-19)17-24-21(22-3)23-14-11-18-12-15-26-16-13-18;/h6-10,12,20H,4-5,11,13-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyLKFKUPKDCIFLIC-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.59
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109391369) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109391369
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCC1=CCOCC1)c1ccccc1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-25(5-2)20(19-9-7-6-8-10-19)17-24-21(22-3)23-14-11-18-12-15-26-16-13-18;/h6-10,12,20H,4-5,11,13-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyLKFKUPKDCIFLIC-UHFFFAOYSA-N
XLogP3.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.59
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-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109393734
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111760027
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109391685
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 109396385
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 109392083
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111010707
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111010864
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 109392084
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 109393707

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109391369) is 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCCC1=CCOCC1)c1ccccc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LKFKUPKDCIFLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-4-25(5-2)20(19-9-7-6-8-10-19)17-24-21(22-3)23-14-11-18-12-15-26-16-13-18;/h6-10,12,20H,4-5,11,13-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109391369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).