1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C20H37IN4O2 — CID 111410294

IUPAC1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C20H36N4O2.HI/c1-21-20(22-14-8-6-5-7-9-16-24(2)3)23-15-17-26-19-12-10-18(25-4)11-13-19;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyCOBSXQALHVUHDM-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.37
Rot. Bonds13

About 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111410294) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111410294
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C20H36N4O2.HI/c1-21-20(22-14-8-6-5-7-9-16-24(2)3)23-15-17-26-19-12-10-18(25-4)11-13-19;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyCOBSXQALHVUHDM-UHFFFAOYSA-N
XLogP3.37
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410081
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410001
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108988343
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111410277
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111130328
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111410294) is 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCCCCN(C)C)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is COBSXQALHVUHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-21-20(22-14-8-6-5-7-9-16-24(2)3)23-15-17-26-19-12-10-18(25-4)11-13-19;/h10-13H,5-9,14-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111410294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).