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

C16H22Cl2IN3O — CID 109391707

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H21Cl2N3O.HI/c1-19-16(20-7-4-12-5-8-22-9-6-12)21-11-13-2-3-14(17)10-15(13)18;/h2-3,5,10H,4,6-9,11H2,1H3,(H2,19,20,21);1H
InChIKeyOBBVGVLCUYYTBW-UHFFFAOYSA-N
MW470.18 g/mol
LogP4.01
Rot. Bonds5

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

1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109391707) has the molecular formula C16H22Cl2IN3O and a molecular weight of 470.18 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109391707
Molecular FormulaC16H22Cl2IN3O
Molecular Weight470.18 g/mol
Exact Mass469.02
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H21Cl2N3O.HI/c1-19-16(20-7-4-12-5-8-22-9-6-12)21-11-13-2-3-14(17)10-15(13)18;/h2-3,5,10H,4,6-9,11H2,1H3,(H2,19,20,21);1H
InChIKeyOBBVGVLCUYYTBW-UHFFFAOYSA-N
XLogP4.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.18
LogP ≤ 54.01
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

1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391708
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396074
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109392886
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109391967
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109391120
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
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-(3,6-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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109393393

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109391707) is 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NCc1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OBBVGVLCUYYTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O.HI/c1-19-16(20-7-4-12-5-8-22-9-6-12)21-11-13-2-3-14(17)10-15(13)18;/h2-3,5,10H,4,6-9,11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 470.18 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109391707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).