1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C16H33IN4O3S — CID 111190355

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(O)CC1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-3-17-16(19-14-4-6-15(21)7-5-14)18-12-13-8-10-20(11-9-13)24(2,22)23;/h13-15,21H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyGAEOPXKSXUAIKP-UHFFFAOYSA-N
MW488.44 g/mol
LogP1.13
Rot. Bonds5

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111190355) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111190355
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(O)CC1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-3-17-16(19-14-4-6-15(21)7-5-14)18-12-13-8-10-20(11-9-13)24(2,22)23;/h13-15,21H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyGAEOPXKSXUAIKP-UHFFFAOYSA-N
XLogP1.13
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
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-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109395784
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190257
2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 109394292
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 109395423
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111204026
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111978899

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111190355) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GAEOPXKSXUAIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-3-17-16(19-14-4-6-15(21)7-5-14)18-12-13-8-10-20(11-9-13)24(2,22)23;/h13-15,21H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111190355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).