2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide

C15H27IN4O — CID 111066540

IUPAC2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOCCN(C)CCC/N=C(\N)Nc1cccc(C)c1.I
InChIInChI=1S/C15H26N4O.HI/c1-13-6-4-7-14(12-13)18-15(16)17-8-5-9-19(2)10-11-20-3;/h4,6-7,12H,5,8-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyAOIVMOCPPXFLIV-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.31
Rot. Bonds8

About 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111066540) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111066540
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOCCN(C)CCC/N=C(\N)Nc1cccc(C)c1.I
InChIInChI=1S/C15H26N4O.HI/c1-13-6-4-7-14(12-13)18-15(16)17-8-5-9-19(2)10-11-20-3;/h4,6-7,12H,5,8-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyAOIVMOCPPXFLIV-UHFFFAOYSA-N
XLogP2.31
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066560
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111066540) is 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide is COCCN(C)CCC/N=C(\N)Nc1cccc(C)c1.I.
What is the InChIKey of 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is AOIVMOCPPXFLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-13-6-4-7-14(12-13)18-15(16)17-8-5-9-19(2)10-11-20-3;/h4,6-7,12H,5,8-11H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111066540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).