1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C19H28IN3O2S — CID 109461157

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)s1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-4-17-9-10-18(25-17)14-21-19(20-2)22-15-7-5-8-16(13-15)24-12-6-11-23-3;/h5,7-10,13H,4,6,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAQTVODJVAZMEPR-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.53
Rot. Bonds9

About 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109461157) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
PubChem CID109461157
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)s1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-4-17-9-10-18(25-17)14-21-19(20-2)22-15-7-5-8-16(13-15)24-12-6-11-23-3;/h5,7-10,13H,4,6,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAQTVODJVAZMEPR-UHFFFAOYSA-N
XLogP4.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.53
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-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460858
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109461840
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 109460271
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[(3-methoxy-5-methylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461373
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109461157) is 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The InChIKey is AQTVODJVAZMEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-4-17-9-10-18(25-17)14-21-19(20-2)22-15-7-5-8-16(13-15)24-12-6-11-23-3;/h5,7-10,13H,4,6,11-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109461157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).