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

C17H24Cl2IN3O — CID 109392293

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H23Cl2N3O.HI/c1-12(14-3-4-15(18)16(19)11-14)22-17(20-2)21-8-5-13-6-9-23-10-7-13;/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyWMLBVLPSSTYHIH-UHFFFAOYSA-N
MW484.21 g/mol
LogP4.57
Rot. Bonds5

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

1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109392293) has the molecular formula C17H24Cl2IN3O and a molecular weight of 484.21 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109392293
Molecular FormulaC17H24Cl2IN3O
Molecular Weight484.21 g/mol
Exact Mass483.03
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H23Cl2N3O.HI/c1-12(14-3-4-15(18)16(19)11-14)22-17(20-2)21-8-5-13-6-9-23-10-7-13;/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyWMLBVLPSSTYHIH-UHFFFAOYSA-N
XLogP4.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.21
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109392293) is 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WMLBVLPSSTYHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O.HI/c1-12(14-3-4-15(18)16(19)11-14)22-17(20-2)21-8-5-13-6-9-23-10-7-13;/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 484.21 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109392293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).