1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C16H28IN3O2S — CID 111345974

IUPAC1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(OC)cc1)NCCSC.I
InChIInChI=1S/C16H27N3O2S.HI/c1-4-17-16(19-11-13-22-3)18-10-5-12-21-15-8-6-14(20-2)7-9-15;/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCWPNCYMNDNPNSQ-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.00
Rot. Bonds10

About 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111345974) has the molecular formula C16H28IN3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111345974
Molecular FormulaC16H28IN3O2S
Molecular Weight453.39 g/mol
Exact Mass453.09
IUPAC Name1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(OC)cc1)NCCSC.I
InChIInChI=1S/C16H27N3O2S.HI/c1-4-17-16(19-11-13-22-3)18-10-5-12-21-15-8-6-14(20-2)7-9-15;/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCWPNCYMNDNPNSQ-UHFFFAOYSA-N
XLogP3.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.00
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-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
CID 111627218
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111785366
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971534
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610163
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111345974) is 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCOc1ccc(OC)cc1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is CWPNCYMNDNPNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S.HI/c1-4-17-16(19-11-13-22-3)18-10-5-12-21-15-8-6-14(20-2)7-9-15;/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111345974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).