1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C22H31IN4O2S — CID 111528002

IUPAC1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)NC2CCC(SC)C2)cn1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-4-27-19-7-5-6-8-20(19)28-21-12-9-16(14-24-21)15-25-22(23-2)26-17-10-11-18(13-17)29-3;/h5-9,12,14,17-18H,4,10-11,13,15H2,1-3H3,(H2,23,25,26);1H
InChIKeyHKEGBPYCHVUSBK-UHFFFAOYSA-N
MW542.49 g/mol
LogP4.84
Rot. Bonds8

About 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528002) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528002
Molecular FormulaC22H31IN4O2S
Molecular Weight542.49 g/mol
Exact Mass542.12
IUPAC Name1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)NC2CCC(SC)C2)cn1.I
InChIInChI=1S/C22H30N4O2S.HI/c1-4-27-19-7-5-6-8-20(19)28-21-12-9-16(14-24-21)15-25-22(23-2)26-17-10-11-18(13-17)29-3;/h5-9,12,14,17-18H,4,10-11,13,15H2,1-3H3,(H2,23,25,26);1H
InChIKeyHKEGBPYCHVUSBK-UHFFFAOYSA-N
XLogP4.84
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 54.84
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

1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529656
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111529292
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528860
1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111530008
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901120
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262215
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530336
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529645

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528002) is 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCOc1ccccc1Oc1ccc(CN/C(=N\C)NC2CCC(SC)C2)cn1.I.
What is the InChIKey of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is HKEGBPYCHVUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-4-27-19-7-5-6-8-20(19)28-21-12-9-16(14-24-21)15-25-22(23-2)26-17-10-11-18(13-17)29-3;/h5-9,12,14,17-18H,4,10-11,13,15H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).