2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C21H36IN5OS — CID 111529240

IUPAC2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H35N5OS.HI/c1-5-22-21(25-18-7-8-19(10-18)28-4)24-12-17-6-9-20(23-11-17)26-13-15(2)27-16(3)14-26;/h6,9,11,15-16,18-19H,5,7-8,10,12-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyPCSOIRXBDBJDDC-UHFFFAOYSA-N
MW533.52 g/mol
LogP3.65
Rot. Bonds6

About 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529240) has the molecular formula C21H36IN5OS and a molecular weight of 533.52 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529240
Molecular FormulaC21H36IN5OS
Molecular Weight533.52 g/mol
Exact Mass533.17
IUPAC Name2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H35N5OS.HI/c1-5-22-21(25-18-7-8-19(10-18)28-4)24-12-17-6-9-20(23-11-17)26-13-15(2)27-16(3)14-26;/h6,9,11,15-16,18-19H,5,7-8,10,12-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyPCSOIRXBDBJDDC-UHFFFAOYSA-N
XLogP3.65
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 53.65
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-butyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151513
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529441
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111189139
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161765
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111895790
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387059
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187608
1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111256613
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853661
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111985312

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529240) is 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CC(C)OC(C)C2)nc1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is PCSOIRXBDBJDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5OS.HI/c1-5-22-21(25-18-7-8-19(10-18)28-4)24-12-17-6-9-20(23-11-17)26-13-15(2)27-16(3)14-26;/h6,9,11,15-16,18-19H,5,7-8,10,12-14H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 533.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).