1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C16H21IN4O — CID 111802855

IUPAC1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2cccnc2)cc1C.I
InChIInChI=1S/C16H20N4O.HI/c1-12-5-6-14(10-13(12)2)20-16(17)19-8-9-21-15-4-3-7-18-11-15;/h3-7,10-11H,8-9H2,1-2H3,(H3,17,19,20);1H
InChIKeyBRSBZBJVFYCHKN-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.12
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111802855) has the molecular formula C16H21IN4O and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111802855
Molecular FormulaC16H21IN4O
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2cccnc2)cc1C.I
InChIInChI=1S/C16H20N4O.HI/c1-12-5-6-14(10-13(12)2)20-16(17)19-8-9-21-15-4-3-7-18-11-15;/h3-7,10-11H,8-9H2,1-2H3,(H3,17,19,20);1H
InChIKeyBRSBZBJVFYCHKN-UHFFFAOYSA-N
XLogP3.12
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.12
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-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3-phenoxyphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine
CID 111802898
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066203
1-(3,4-dimethylphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817236
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111802855) is 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCOc2cccnc2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is BRSBZBJVFYCHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.HI/c1-12-5-6-14(10-13(12)2)20-16(17)19-8-9-21-15-4-3-7-18-11-15;/h3-7,10-11H,8-9H2,1-2H3,(H3,17,19,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 412.28 g/mol, XLogP of 3.12, 5 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-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111802855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).