1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C18H30IN3O2S — CID 111557443

IUPAC1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCOCCOC.I
InChIInChI=1S/C18H29N3O2S.HI/c1-3-19-17(20-11-12-23-14-13-22-2)21-15-18(9-10-18)24-16-7-5-4-6-8-16;/h4-8H,3,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyFIKRUJFZEBYTRU-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.15
Rot. Bonds11

About 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557443) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557443
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCOCCOC.I
InChIInChI=1S/C18H29N3O2S.HI/c1-3-19-17(20-11-12-23-14-13-22-2)21-15-18(9-10-18)24-16-7-5-4-6-8-16;/h4-8H,3,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyFIKRUJFZEBYTRU-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557223
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557231
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
CID 111557232
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557819
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948020
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109417286

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557443) is 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is FIKRUJFZEBYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-3-19-17(20-11-12-23-14-13-22-2)21-15-18(9-10-18)24-16-7-5-4-6-8-16;/h4-8H,3,9-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).