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

C18H23ClIN3O — CID 111132156

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(OC)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C18H22ClN3O.HI/c1-20-18(22-13-15-6-8-16(19)9-7-15)21-11-10-14-4-3-5-17(12-14)23-2;/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyGDJKFIYERWZMGT-UHFFFAOYSA-N
MW459.76 g/mol
LogP3.87
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111132156) has the molecular formula C18H23ClIN3O and a molecular weight of 459.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111132156
Molecular FormulaC18H23ClIN3O
Molecular Weight459.76 g/mol
Exact Mass459.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(OC)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C18H22ClN3O.HI/c1-20-18(22-13-15-6-8-16(19)9-7-15)21-11-10-14-4-3-5-17(12-14)23-2;/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyGDJKFIYERWZMGT-UHFFFAOYSA-N
XLogP3.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 53.87
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889
1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111636111
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111358255
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360331
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979499
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111132156) is 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(OC)c1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is GDJKFIYERWZMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O.HI/c1-20-18(22-13-15-6-8-16(19)9-7-15)21-11-10-14-4-3-5-17(12-14)23-2;/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 459.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).