1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C19H26IN3O2 — CID 111816943

IUPAC1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCOc1cccc(OCCC/N=C(\N)Nc2ccc(C)c(C)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-14-8-9-16(12-15(14)2)22-19(20)21-10-5-11-24-18-7-4-6-17(13-18)23-3;/h4,6-9,12-13H,5,10-11H2,1-3H3,(H3,20,21,22);1H
InChIKeyNKIFDCPYWTZURI-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.13
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111816943) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111816943
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCOc1cccc(OCCC/N=C(\N)Nc2ccc(C)c(C)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-14-8-9-16(12-15(14)2)22-19(20)21-10-5-11-24-18-7-4-6-17(13-18)23-3;/h4,6-9,12-13H,5,10-11H2,1-3H3,(H3,20,21,22);1H
InChIKeyNKIFDCPYWTZURI-UHFFFAOYSA-N
XLogP4.13
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.13
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

1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803076
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111816943) is 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is COc1cccc(OCCC/N=C(\N)Nc2ccc(C)c(C)c2)c1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is NKIFDCPYWTZURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-14-8-9-16(12-15(14)2)22-19(20)21-10-5-11-24-18-7-4-6-17(13-18)23-3;/h4,6-9,12-13H,5,10-11H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).