1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

C18H32IN3O — CID 111579584

IUPAC1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1ccc(COC)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-15(2)7-5-6-12-20-18(19-3)21-13-16-8-10-17(11-9-16)14-22-4;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyOJCLTAIYMAOPKP-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.94
Rot. Bonds9

About 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide

1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 111579584) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID111579584
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCc1ccc(COC)cc1.I
InChIInChI=1S/C18H31N3O.HI/c1-15(2)7-5-6-12-20-18(19-3)21-13-16-8-10-17(11-9-16)14-22-4;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyOJCLTAIYMAOPKP-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110977822
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943028
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472827

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide (CID 111579584) is 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is C/N=C(\NCCCCC(C)C)NCc1ccc(COC)cc1.I.
What is the InChIKey of 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is OJCLTAIYMAOPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-15(2)7-5-6-12-20-18(19-3)21-13-16-8-10-17(11-9-16)14-22-4;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide?
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 111579584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).