1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

C16H24Cl2IN3O — CID 110018764

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCC1CCCCO1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H23Cl2N3O.HI/c1-11(14-6-5-12(17)10-15(14)18)21-16(19)20-8-7-13-4-2-3-9-22-13;/h5-6,10-11,13H,2-4,7-9H2,1H3,(H3,19,20,21);1H
InChIKeyMDJNASMYZFHAOV-UHFFFAOYSA-N
MW472.20 g/mol
LogP4.54
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110018764) has the molecular formula C16H24Cl2IN3O and a molecular weight of 472.20 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110018764
Molecular FormulaC16H24Cl2IN3O
Molecular Weight472.20 g/mol
Exact Mass471.03
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCC1CCCCO1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H23Cl2N3O.HI/c1-11(14-6-5-12(17)10-15(14)18)21-16(19)20-8-7-13-4-2-3-9-22-13;/h5-6,10-11,13H,2-4,7-9H2,1H3,(H3,19,20,21);1H
InChIKeyMDJNASMYZFHAOV-UHFFFAOYSA-N
XLogP4.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.20
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098683
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
CID 63951587
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111810063
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111542107
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
CID 122082369
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801711
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037829
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (CID 110018764) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is CC(N/C(N)=N/CCC1CCCCO1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MDJNASMYZFHAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O.HI/c1-11(14-6-5-12(17)10-15(14)18)21-16(19)20-8-7-13-4-2-3-9-22-13;/h5-6,10-11,13H,2-4,7-9H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 472.20 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110018764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).