2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C18H28Cl2IN3O2 — CID 111667677

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCOC1CCOCC1.I
InChIInChI=1S/C18H27Cl2N3O2.HI/c1-2-21-18(23-13-14-4-5-15(19)12-17(14)20)22-8-3-9-25-16-6-10-24-11-7-16;/h4-5,12,16H,2-3,6-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyJGWKAXMCBSBXRO-UHFFFAOYSA-N
MW516.25 g/mol
LogP4.25
Rot. Bonds8

About 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111667677) has the molecular formula C18H28Cl2IN3O2 and a molecular weight of 516.25 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID111667677
Molecular FormulaC18H28Cl2IN3O2
Molecular Weight516.25 g/mol
Exact Mass515.06
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCOC1CCOCC1.I
InChIInChI=1S/C18H27Cl2N3O2.HI/c1-2-21-18(23-13-14-4-5-15(19)12-17(14)20)22-8-3-9-25-16-6-10-24-11-7-16;/h4-5,12,16H,2-3,6-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyJGWKAXMCBSBXRO-UHFFFAOYSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.25
LogP ≤ 54.25
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667681
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644319
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111667774
N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111197683
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111988720
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111667306

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111667677) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCOC1CCOCC1.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is JGWKAXMCBSBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N3O2.HI/c1-2-21-18(23-13-14-4-5-15(19)12-17(14)20)22-8-3-9-25-16-6-10-24-11-7-16;/h4-5,12,16H,2-3,6-11,13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 516.25 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).