2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide

C17H22IN3O — CID 111803609

IUPAC2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
SMILESCc1ccccc1OCCC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C17H21N3O.HI/c1-14-8-5-6-11-16(14)21-13-7-12-19-17(18)20-15-9-3-2-4-10-15;/h2-6,8-11H,7,12-13H2,1H3,(H3,18,19,20);1H
InChIKeyAKELGCLFGGTKIQ-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.81
Rot. Bonds6

About 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide

2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide (PubChem CID 111803609) has the molecular formula C17H22IN3O and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
PubChem CID111803609
Molecular FormulaC17H22IN3O
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC Name2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
SMILESCc1ccccc1OCCC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C17H21N3O.HI/c1-14-8-5-6-11-16(14)21-13-7-12-19-17(18)20-15-9-3-2-4-10-15;/h2-6,8-11H,7,12-13H2,1H3,(H3,18,19,20);1H
InChIKeyAKELGCLFGGTKIQ-UHFFFAOYSA-N
XLogP3.81
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.81
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;hydroiodide
CID 111803571
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
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-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211
2-dodecyl-1-phenylguanidine
CID 101076594
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914988
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide (CID 111803609) is 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide is Cc1ccccc1OCCC/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide?
The InChIKey is AKELGCLFGGTKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.HI/c1-14-8-5-6-11-16(14)21-13-7-12-19-17(18)20-15-9-3-2-4-10-15;/h2-6,8-11H,7,12-13H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide?
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 3.81, 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-phenylguanidine;hydroiodide is sourced from PubChem (CID 111803609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).