1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C17H27ClIN3O — CID 111875668

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NCCc1ccccc1Cl.I
InChIInChI=1S/C17H26ClN3O.HI/c1-2-19-17(21-12-10-15-7-5-13-22-15)20-11-9-14-6-3-4-8-16(14)18;/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H2,19,20,21);1H
InChIKeyRVPXAIYFKVZIFY-UHFFFAOYSA-N
MW451.78 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111875668) has the molecular formula C17H27ClIN3O and a molecular weight of 451.78 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111875668
Molecular FormulaC17H27ClIN3O
Molecular Weight451.78 g/mol
Exact Mass451.09
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NCCc1ccccc1Cl.I
InChIInChI=1S/C17H26ClN3O.HI/c1-2-19-17(21-12-10-15-7-5-13-22-15)20-11-9-14-6-3-4-8-16(14)18;/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H2,19,20,21);1H
InChIKeyRVPXAIYFKVZIFY-UHFFFAOYSA-N
XLogP3.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 53.62
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-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111339978
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111882583
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111883048
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111883044
2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540064
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111324987
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111875668) is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCCO1)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RVPXAIYFKVZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O.HI/c1-2-19-17(21-12-10-15-7-5-13-22-15)20-11-9-14-6-3-4-8-16(14)18;/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 451.78 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111875668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).