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

C18H26Cl2IN3O — CID 109392163

IUPAC1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C18H25Cl2N3O.HI/c1-3-21-18(22-9-6-14-7-10-24-11-8-14)23(2)13-15-4-5-16(19)17(20)12-15;/h4-5,7,12H,3,6,8-11,13H2,1-2H3,(H,21,22);1H
InChIKeyACRDJUOOSASOPD-UHFFFAOYSA-N
MW498.24 g/mol
LogP4.75
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 109392163) has the molecular formula C18H26Cl2IN3O and a molecular weight of 498.24 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID109392163
Molecular FormulaC18H26Cl2IN3O
Molecular Weight498.24 g/mol
Exact Mass497.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C18H25Cl2N3O.HI/c1-3-21-18(22-9-6-14-7-10-24-11-8-14)23(2)13-15-4-5-16(19)17(20)12-15;/h4-5,7,12H,3,6,8-11,13H2,1-2H3,(H,21,22);1H
InChIKeyACRDJUOOSASOPD-UHFFFAOYSA-N
XLogP4.75
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 109392163) is 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is ACRDJUOOSASOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O.HI/c1-3-21-18(22-9-6-14-7-10-24-11-8-14)23(2)13-15-4-5-16(19)17(20)12-15;/h4-5,7,12H,3,6,8-11,13H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 498.24 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109392163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).