2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C18H25ClIN3O2S — CID 111502270

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C18H24ClN3O2S.HI/c1-4-20-18(21-11-14(23)16-9-10-17(19)25-16)22(2)12-13-7-5-6-8-15(13)24-3;/h5-10,14,23H,4,11-12H2,1-3H3,(H,20,21);1H
InChIKeyIQPALFACKFWCJR-UHFFFAOYSA-N
MW509.84 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111502270) has the molecular formula C18H25ClIN3O2S and a molecular weight of 509.84 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111502270
Molecular FormulaC18H25ClIN3O2S
Molecular Weight509.84 g/mol
Exact Mass509.04
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C18H24ClN3O2S.HI/c1-4-20-18(21-11-14(23)16-9-10-17(19)25-16)22(2)12-13-7-5-6-8-15(13)24-3;/h5-10,14,23H,4,11-12H2,1-3H3,(H,20,21);1H
InChIKeyIQPALFACKFWCJR-UHFFFAOYSA-N
XLogP4.16
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.84
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502280
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111502801
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111281515
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281930
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281328
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111281922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111502270) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is IQPALFACKFWCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S.HI/c1-4-20-18(21-11-14(23)16-9-10-17(19)25-16)22(2)12-13-7-5-6-8-15(13)24-3;/h5-10,14,23H,4,11-12H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 509.84 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111502270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).