2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

C16H27ClIN3O2 — CID 111494389

IUPAC2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)NCCCOC.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-4-18-16(19-10-7-11-21-3)20-12-13(2)22-15-9-6-5-8-14(15)17;/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyZGDJXUMGSQKFRD-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.32
Rot. Bonds9

About 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111494389) has the molecular formula C16H27ClIN3O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111494389
Molecular FormulaC16H27ClIN3O2
Molecular Weight455.77 g/mol
Exact Mass455.08
IUPAC Name2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1Cl)NCCCOC.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-4-18-16(19-10-7-11-21-3)20-12-13(2)22-15-9-6-5-8-14(15)17;/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyZGDJXUMGSQKFRD-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.32
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

2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491536
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-ethyl-3-(5-methoxypentyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686336
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111969163
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788822
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111503608
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686589
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683154
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111678155
1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
CID 110976251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111494389) is 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1Cl)NCCCOC.I.
What is the InChIKey of 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is ZGDJXUMGSQKFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2.HI/c1-4-18-16(19-10-7-11-21-3)20-12-13(2)22-15-9-6-5-8-14(15)17;/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 455.77 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111494389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).