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

C19H25ClIN3O — CID 111357889

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(COC)cc1.I
InChIInChI=1S/C19H24ClN3O.HI/c1-21-19(22-11-10-15-4-3-5-18(20)12-15)23-13-16-6-8-17(9-7-16)14-24-2;/h3-9,12H,10-11,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyZXZPEDRHYUQJAS-UHFFFAOYSA-N
MW473.79 g/mol
LogP4.01
Rot. Bonds7

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

1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111357889) has the molecular formula C19H25ClIN3O and a molecular weight of 473.79 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111357889
Molecular FormulaC19H25ClIN3O
Molecular Weight473.79 g/mol
Exact Mass473.07
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(COC)cc1.I
InChIInChI=1S/C19H24ClN3O.HI/c1-21-19(22-11-10-15-4-3-5-18(20)12-15)23-13-16-6-8-17(9-7-16)14-24-2;/h3-9,12H,10-11,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyZXZPEDRHYUQJAS-UHFFFAOYSA-N
XLogP4.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 54.01
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-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111358255
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-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
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
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111357889) is 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(COC)cc1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZXZPEDRHYUQJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O.HI/c1-21-19(22-11-10-15-4-3-5-18(20)12-15)23-13-16-6-8-17(9-7-16)14-24-2;/h3-9,12H,10-11,13-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.79 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111357889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).