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

C17H26IN3O3S — CID 111528120

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCC(SC)C1.I
InChIInChI=1S/C17H25N3O3S.HI/c1-18-17(20-12-3-5-14(9-12)24-2)19-7-8-21-13-4-6-15-16(10-13)23-11-22-15;/h4,6,10,12,14H,3,5,7-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPGTLJRXOTNPPGY-UHFFFAOYSA-N
MW479.38 g/mol
LogP2.86
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528120) has the molecular formula C17H26IN3O3S and a molecular weight of 479.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528120
Molecular FormulaC17H26IN3O3S
Molecular Weight479.38 g/mol
Exact Mass479.07
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCC(SC)C1.I
InChIInChI=1S/C17H25N3O3S.HI/c1-18-17(20-12-3-5-14(9-12)24-2)19-7-8-21-13-4-6-15-16(10-13)23-11-22-15;/h4,6,10,12,14H,3,5,7-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPGTLJRXOTNPPGY-UHFFFAOYSA-N
XLogP2.86
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529386
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017198
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529482
N-[3-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111529880
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924780
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111924781
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890683
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883912
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528120) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is PGTLJRXOTNPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.HI/c1-18-17(20-12-3-5-14(9-12)24-2)19-7-8-21-13-4-6-15-16(10-13)23-11-22-15;/h4,6,10,12,14H,3,5,7-9,11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 479.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).