1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C19H26IN3O2 — CID 111816945

IUPAC1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCCOc2cccc(OC)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-3-15-7-4-8-16(13-15)22-19(20)21-11-6-12-24-18-10-5-9-17(14-18)23-2;/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H3,20,21,22);1H
InChIKeySKGZSCGDEACBHH-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.07
Rot. Bonds8

About 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111816945) has the molecular formula C19H26IN3O2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111816945
Molecular FormulaC19H26IN3O2
Molecular Weight455.34 g/mol
Exact Mass455.11
IUPAC Name1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCCOc2cccc(OC)c2)c1.I
InChIInChI=1S/C19H25N3O2.HI/c1-3-15-7-4-8-16(13-15)22-19(20)21-11-6-12-24-18-10-5-9-17(14-18)23-2;/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H3,20,21,22);1H
InChIKeySKGZSCGDEACBHH-UHFFFAOYSA-N
XLogP4.07
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.07
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-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
1-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)propyl]guanidine
CID 111099326
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111816945) is 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCCOc2cccc(OC)c2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is SKGZSCGDEACBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-3-15-7-4-8-16(13-15)22-19(20)21-11-6-12-24-18-10-5-9-17(14-18)23-2;/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111816945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).