2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C16H27ClIN3O — CID 110942065

IUPAC2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1Cl)NCCOC.I
InChIInChI=1S/C16H26ClN3O.HI/c1-5-18-15(19-10-11-21-4)20-12-16(2,3)13-8-6-7-9-14(13)17;/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyVWZNPLHJBTWGQR-UHFFFAOYSA-N
MW439.77 g/mol
LogP3.44
Rot. Bonds7

About 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110942065) has the molecular formula C16H27ClIN3O and a molecular weight of 439.77 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110942065
Molecular FormulaC16H27ClIN3O
Molecular Weight439.77 g/mol
Exact Mass439.09
IUPAC Name2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1Cl)NCCOC.I
InChIInChI=1S/C16H26ClN3O.HI/c1-5-18-15(19-10-11-21-4)20-12-16(2,3)13-8-6-7-9-14(13)17;/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyVWZNPLHJBTWGQR-UHFFFAOYSA-N
XLogP3.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-(2-methoxyethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 110940215
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948020
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146512
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111544479
1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine
CID 111227779
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491536
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109417286
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140663
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406462
methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 110942065) is 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1Cl)NCCOC.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is VWZNPLHJBTWGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O.HI/c1-5-18-15(19-10-11-21-4)20-12-16(2,3)13-8-6-7-9-14(13)17;/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 439.77 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110942065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).