2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide

C18H25ClIN3O2 — CID 110052829

IUPAC2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc(Cl)c(C)c1)NCCc1ccco1.I
InChIInChI=1S/C18H24ClN3O2.HI/c1-14-12-15(5-6-17(14)19)13-22-18(21-9-11-23-2)20-8-7-16-4-3-10-24-16;/h3-6,10,12H,7-9,11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyFEEKTYFGJKGNCQ-UHFFFAOYSA-N
MW477.77 g/mol
LogP3.78
Rot. Bonds8

About 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide

2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110052829) has the molecular formula C18H25ClIN3O2 and a molecular weight of 477.77 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110052829
Molecular FormulaC18H25ClIN3O2
Molecular Weight477.77 g/mol
Exact Mass477.07
IUPAC Name2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc(Cl)c(C)c1)NCCc1ccco1.I
InChIInChI=1S/C18H24ClN3O2.HI/c1-14-12-15(5-6-17(14)19)13-22-18(21-9-11-23-2)20-8-7-16-4-3-10-24-16;/h3-6,10,12H,7-9,11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyFEEKTYFGJKGNCQ-UHFFFAOYSA-N
XLogP3.78
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.77
LogP ≤ 53.78
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-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751497
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751358
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110051171

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide (CID 110052829) is 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(=N\Cc1ccc(Cl)c(C)c1)NCCc1ccco1.I.
What is the InChIKey of 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is FEEKTYFGJKGNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2.HI/c1-14-12-15(5-6-17(14)19)13-22-18(21-9-11-23-2)20-8-7-16-4-3-10-24-16;/h3-6,10,12H,7-9,11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 477.77 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110052829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).