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

C17H24Cl2IN3O — CID 109392165

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H23Cl2N3O.HI/c1-20-17(21-8-5-13-6-9-23-10-7-13)22(2)12-14-3-4-15(18)16(19)11-14;/h3-4,6,11H,5,7-10,12H2,1-2H3,(H,20,21);1H
InChIKeyDCRJVUQFRBEKFI-UHFFFAOYSA-N
MW484.21 g/mol
LogP4.36
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109392165) has the molecular formula C17H24Cl2IN3O and a molecular weight of 484.21 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109392165
Molecular FormulaC17H24Cl2IN3O
Molecular Weight484.21 g/mol
Exact Mass483.03
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H23Cl2N3O.HI/c1-20-17(21-8-5-13-6-9-23-10-7-13)22(2)12-14-3-4-15(18)16(19)11-14;/h3-4,6,11H,5,7-10,12H2,1-2H3,(H,20,21);1H
InChIKeyDCRJVUQFRBEKFI-UHFFFAOYSA-N
XLogP4.36
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.21
LogP ≤ 54.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 109392165) is 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DCRJVUQFRBEKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O.HI/c1-20-17(21-8-5-13-6-9-23-10-7-13)22(2)12-14-3-4-15(18)16(19)11-14;/h3-4,6,11H,5,7-10,12H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 484.21 g/mol, XLogP of 4.36, 5 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]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109392165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).