1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C20H27ClIN3O2 — CID 111358255

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(OCCOC)cc1.I
InChIInChI=1S/C20H26ClN3O2.HI/c1-22-20(23-11-10-16-4-3-5-18(21)14-16)24-15-17-6-8-19(9-7-17)26-13-12-25-2;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyWXUVHKRPTQYSRI-UHFFFAOYSA-N
MW503.81 g/mol
LogP3.89
Rot. Bonds9

About 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111358255) has the molecular formula C20H27ClIN3O2 and a molecular weight of 503.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111358255
Molecular FormulaC20H27ClIN3O2
Molecular Weight503.81 g/mol
Exact Mass503.08
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(OCCOC)cc1.I
InChIInChI=1S/C20H26ClN3O2.HI/c1-22-20(23-11-10-16-4-3-5-18(21)14-16)24-15-17-6-8-19(9-7-17)26-13-12-25-2;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyWXUVHKRPTQYSRI-UHFFFAOYSA-N
XLogP3.89
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889
1-[(3-chlorophenyl)methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111176660
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588468
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[2-(3-chlorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111357558
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537
1-[2-(3-chlorophenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111357844
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111358255) is 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(OCCOC)cc1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WXUVHKRPTQYSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.HI/c1-22-20(23-11-10-16-4-3-5-18(21)14-16)24-15-17-6-8-19(9-7-17)26-13-12-25-2;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.81 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111358255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).