2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide

C18H24IN3O — CID 111803571

IUPAC2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCOc2ccccc2C)cc1.I
InChIInChI=1S/C18H23N3O.HI/c1-14-8-10-16(11-9-14)21-18(19)20-12-5-13-22-17-7-4-3-6-15(17)2;/h3-4,6-11H,5,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyIPZJVXIFTVMCHQ-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.12
Rot. Bonds6

About 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111803571) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111803571
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCOc2ccccc2C)cc1.I
InChIInChI=1S/C18H23N3O.HI/c1-14-8-10-16(11-9-14)21-18(19)20-12-5-13-22-17-7-4-3-6-15(17)2;/h3-4,6-11H,5,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyIPZJVXIFTVMCHQ-UHFFFAOYSA-N
XLogP4.12
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.12
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

2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111803609
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(4-methylphenyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035637
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111803571) is 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCCOc2ccccc2C)cc1.I.
What is the InChIKey of 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is IPZJVXIFTVMCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-14-8-10-16(11-9-14)21-18(19)20-12-5-13-22-17-7-4-3-6-15(17)2;/h3-4,6-11H,5,12-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111803571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).