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

C16H25IN4O — CID 109391685

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)NCCc1ccccn1.I
InChIInChI=1S/C16H24N4O.HI/c1-17-16(19-10-5-14-7-12-21-13-8-14)20-11-6-15-4-2-3-9-18-15;/h2-4,7,9H,5-6,8,10-13H2,1H3,(H2,17,19,20);1H
InChIKeyGBFHIBJDVPPCII-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.14
Rot. Bonds6

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 109391685) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID109391685
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCOCC1)NCCc1ccccn1.I
InChIInChI=1S/C16H24N4O.HI/c1-17-16(19-10-5-14-7-12-21-13-8-14)20-11-6-15-4-2-3-9-18-15;/h2-4,7,9H,5-6,8,10-13H2,1H3,(H2,17,19,20);1H
InChIKeyGBFHIBJDVPPCII-UHFFFAOYSA-N
XLogP2.14
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.14
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-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 84589964
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109396356
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-cyclopentyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391303
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 109391790
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109391385
1-(2-cyclopentylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75432425
1-tert-butyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391216
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194019
1-cyclopropyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110933648
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 109391685) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCC1=CCOCC1)NCCc1ccccn1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is GBFHIBJDVPPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-17-16(19-10-5-14-7-12-21-13-8-14)20-11-6-15-4-2-3-9-18-15;/h2-4,7,9H,5-6,8,10-13H2,1H3,(H2,17,19,20);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109391685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).