2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C21H37IN4O2S — CID 111530268

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NC1CCC(SC)C1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-7-22-21(24-16-9-10-17(13-16)28-6)23-14-18(25(2)3)15-8-11-19(26-4)20(12-15)27-5;/h8,11-12,16-18H,7,9-10,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyLQPFGDHFJJHYMG-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530268) has the molecular formula C21H37IN4O2S and a molecular weight of 536.52 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530268
Molecular FormulaC21H37IN4O2S
Molecular Weight536.52 g/mol
Exact Mass536.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NC1CCC(SC)C1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-7-22-21(24-16-9-10-17(13-16)28-6)23-14-18(25(2)3)15-8-11-19(26-4)20(12-15)27-5;/h8,11-12,16-18H,7,9-10,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyLQPFGDHFJJHYMG-UHFFFAOYSA-N
XLogP3.76
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.76
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

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982470
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138456
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
1-cyclopropyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110989416
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530268) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NC1CCC(SC)C1.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is LQPFGDHFJJHYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S.HI/c1-7-22-21(24-16-9-10-17(13-16)28-6)23-14-18(25(2)3)15-8-11-19(26-4)20(12-15)27-5;/h8,11-12,16-18H,7,9-10,13-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 536.52 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).