1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

C20H33IN4OS — CID 111184041

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-21-19(22-15-17-5-7-18(25-2)8-6-17)23-16-20(9-3-4-10-20)24-11-13-26-14-12-24;/h5-8H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyJRNZZDOESSZALR-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.34
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111184041) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111184041
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-21-19(22-15-17-5-7-18(25-2)8-6-17)23-16-20(9-3-4-10-20)24-11-13-26-14-12-24;/h5-8H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyJRNZZDOESSZALR-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111202407
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111835665
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829711
2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833204
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571170
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111832216
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (CID 111184041) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCC1(N2CCSCC2)CCCC1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is JRNZZDOESSZALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-21-19(22-15-17-5-7-18(25-2)8-6-17)23-16-20(9-3-4-10-20)24-11-13-26-14-12-24;/h5-8H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111184041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).