1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C19H32IN3O3S — CID 111529862

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC1CCC(SC)C1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-6-20-19(22-14-7-8-15(10-14)26-5)21-12-13-9-17(24-3)18(25-4)11-16(13)23-2;/h9,11,14-15H,6-8,10,12H2,1-5H3,(H2,20,21,22);1H
InChIKeyGIKKPFLGEGAJPD-UHFFFAOYSA-N
MW509.45 g/mol
LogP3.67
Rot. Bonds8

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111529862) has the molecular formula C19H32IN3O3S and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111529862
Molecular FormulaC19H32IN3O3S
Molecular Weight509.45 g/mol
Exact Mass509.12
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC1CCC(SC)C1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-6-20-19(22-14-7-8-15(10-14)26-5)21-12-13-9-17(24-3)18(25-4)11-16(13)23-2;/h9,11,14-15H,6-8,10,12H2,1-5H3,(H2,20,21,22);1H
InChIKeyGIKKPFLGEGAJPD-UHFFFAOYSA-N
XLogP3.67
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 53.67
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'}

Analyze 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530268
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529456
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529873
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111529862) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GIKKPFLGEGAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.HI/c1-6-20-19(22-14-7-8-15(10-14)26-5)21-12-13-9-17(24-3)18(25-4)11-16(13)23-2;/h9,11,14-15H,6-8,10,12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 509.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111529862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).