1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C16H19Cl2IN4O — CID 111802911

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCOc1cccnc1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H18Cl2N4O.HI/c1-11(14-5-4-12(17)9-15(14)18)22-16(19)21-7-8-23-13-3-2-6-20-10-13;/h2-6,9-11H,7-8H2,1H3,(H3,19,21,22);1H
InChIKeyHXISBXRYEQRRMP-UHFFFAOYSA-N
MW481.17 g/mol
LogP4.05
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111802911) has the molecular formula C16H19Cl2IN4O and a molecular weight of 481.17 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111802911
Molecular FormulaC16H19Cl2IN4O
Molecular Weight481.17 g/mol
Exact Mass480.00
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCOc1cccnc1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H18Cl2N4O.HI/c1-11(14-5-4-12(17)9-15(14)18)22-16(19)21-7-8-23-13-3-2-6-20-10-13;/h2-6,9-11H,7-8H2,1H3,(H3,19,21,22);1H
InChIKeyHXISBXRYEQRRMP-UHFFFAOYSA-N
XLogP4.05
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.17
LogP ≤ 54.05
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

N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055650
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111805006
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062162
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043445
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111807419
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111807825

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111802911) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is CC(N/C(N)=N/CCOc1cccnc1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is HXISBXRYEQRRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O.HI/c1-11(14-5-4-12(17)9-15(14)18)22-16(19)21-7-8-23-13-3-2-6-20-10-13;/h2-6,9-11H,7-8H2,1H3,(H3,19,21,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 481.17 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111802911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).