1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C21H29IN4O2S — CID 111529656

IUPAC1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Oc2ccc(OC)cc2)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H28N4O2S.HI/c1-22-21(25-16-5-10-19(12-16)28-3)24-14-15-4-11-20(23-13-15)27-18-8-6-17(26-2)7-9-18;/h4,6-9,11,13,16,19H,5,10,12,14H2,1-3H3,(H2,22,24,25);1H
InChIKeyKBRNAZRLRHKZOQ-UHFFFAOYSA-N
MW528.46 g/mol
LogP4.45
Rot. Bonds7

About 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529656) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529656
Molecular FormulaC21H29IN4O2S
Molecular Weight528.46 g/mol
Exact Mass528.11
IUPAC Name1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Oc2ccc(OC)cc2)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H28N4O2S.HI/c1-22-21(25-16-5-10-19(12-16)28-3)24-14-15-4-11-20(23-13-15)27-18-8-6-17(26-2)7-9-18;/h4,6-9,11,13,16,19H,5,10,12,14H2,1-3H3,(H2,22,24,25);1H
InChIKeyKBRNAZRLRHKZOQ-UHFFFAOYSA-N
XLogP4.45
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.45
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-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide with MolForge

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Related Compounds

1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528002
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111530008
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530336
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110939349
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255633
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528860

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529656) is 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(Oc2ccc(OC)cc2)nc1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is KBRNAZRLRHKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-22-21(25-16-5-10-19(12-16)28-3)24-14-15-4-11-20(23-13-15)27-18-8-6-17(26-2)7-9-18;/h4,6-9,11,13,16,19H,5,10,12,14H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).