2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C16H33IN4O3S — CID 111003488

IUPAC2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-17-15(18-8-13-24(2,21)22)19-14-16(6-4-3-5-7-16)20-9-11-23-12-10-20;/h3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyKRYFFGPMVINQSR-UHFFFAOYSA-N
MW488.44 g/mol
LogP0.85
Rot. Bonds6

About 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003488) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111003488
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-17-15(18-8-13-24(2,21)22)19-14-16(6-4-3-5-7-16)20-9-11-23-12-10-20;/h3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyKRYFFGPMVINQSR-UHFFFAOYSA-N
XLogP0.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 50.85
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

2-methyl-1-(3-methylsulfonylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003999
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003466
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
N,N-dimethyl-3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111004204
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003344
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003239
N,N-dimethyl-1-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571502
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004250
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004006
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
CID 111003577

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003488) is 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is KRYFFGPMVINQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-17-15(18-8-13-24(2,21)22)19-14-16(6-4-3-5-7-16)20-9-11-23-12-10-20;/h3-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).