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

C18H32IN3O — CID 111127552

IUPAC1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(OC)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-5-7-8-15(6-2)13-20-18(19-3)21-14-16-9-11-17(22-4)12-10-16;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyHFNFAWYMJGWRNM-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.19
Rot. Bonds9

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

1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111127552) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111127552
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(OC)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-5-7-8-15(6-2)13-20-18(19-3)21-14-16-9-11-17(22-4)12-10-16;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyHFNFAWYMJGWRNM-UHFFFAOYSA-N
XLogP4.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.19
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-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111128133
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
CID 111127619
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111127738
1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969043
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781842

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111127552) is 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HFNFAWYMJGWRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-5-7-8-15(6-2)13-20-18(19-3)21-14-16-9-11-17(22-4)12-10-16;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111127552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).