2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C18H31ClIN3O2S — CID 111626817

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCCCCSC.I
InChIInChI=1S/C18H30ClN3O2S.HI/c1-5-20-18(21-9-7-8-10-25-4)22-13-14-11-15(19)17(24-6-2)16(12-14)23-3;/h11-12H,5-10,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyUJTKZZVUWJQCTC-UHFFFAOYSA-N
MW515.89 g/mol
LogP4.56
Rot. Bonds11

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626817) has the molecular formula C18H31ClIN3O2S and a molecular weight of 515.89 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626817
Molecular FormulaC18H31ClIN3O2S
Molecular Weight515.89 g/mol
Exact Mass515.09
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCCCCSC.I
InChIInChI=1S/C18H30ClN3O2S.HI/c1-5-20-18(21-9-7-8-10-25-4)22-13-14-11-15(19)17(24-6-2)16(12-14)23-3;/h11-12H,5-10,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyUJTKZZVUWJQCTC-UHFFFAOYSA-N
XLogP4.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.56
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-butyl-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-ethylguanidine
CID 111150358
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651054
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963318
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716016
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137686
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938650
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660296

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626817) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCCCCSC.I.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is UJTKZZVUWJQCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O2S.HI/c1-5-20-18(21-9-7-8-10-25-4)22-13-14-11-15(19)17(24-6-2)16(12-14)23-3;/h11-12H,5-10,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 515.89 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).