1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C18H25ClIN3O3S — CID 111363252

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C18H24ClN3O3S.HI/c1-5-20-18(22(2)11-13-6-7-16(19)26-13)21-10-12-8-14(24-3)17(23)15(9-12)25-4;/h6-9,23H,5,10-11H2,1-4H3,(H,20,21);1H
InChIKeyITKVBWCQNMUSRV-UHFFFAOYSA-N
MW525.84 g/mol
LogP4.34
Rot. Bonds7

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111363252) has the molecular formula C18H25ClIN3O3S and a molecular weight of 525.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111363252
Molecular FormulaC18H25ClIN3O3S
Molecular Weight525.84 g/mol
Exact Mass525.03
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C18H24ClN3O3S.HI/c1-5-20-18(22(2)11-13-6-7-16(19)26-13)21-10-12-8-14(24-3)17(23)15(9-12)25-4;/h6-9,23H,5,10-11H2,1-4H3,(H,20,21);1H
InChIKeyITKVBWCQNMUSRV-UHFFFAOYSA-N
XLogP4.34
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethyl-1-[(3-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285874
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 109483998
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111363288
N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363232
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111131035
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259096
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111363252) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is ITKVBWCQNMUSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S.HI/c1-5-20-18(22(2)11-13-6-7-16(19)26-13)21-10-12-8-14(24-3)17(23)15(9-12)25-4;/h6-9,23H,5,10-11H2,1-4H3,(H,20,21);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 525.84 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111363252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).