1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide

C16H36IN5O2S — CID 111567842

IUPAC1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H35N5O2S.HI/c1-4-15-9-6-7-13-21(15)14-12-19-16(17-3)18-10-8-11-20-24(22,23)5-2;/h15,20H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyKCYVBFRHFDNDNF-UHFFFAOYSA-N
MW489.47 g/mol
LogP1.36
Rot. Bonds10

About 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide

1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111567842) has the molecular formula C16H36IN5O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111567842
Molecular FormulaC16H36IN5O2S
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H35N5O2S.HI/c1-4-15-9-6-7-13-21(15)14-12-19-16(17-3)18-10-8-11-20-24(22,23)5-2;/h15,20H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyKCYVBFRHFDNDNF-UHFFFAOYSA-N
XLogP1.36
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111567843
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111568032
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111568278
1-(cyclopropylmethyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568492
2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111567802
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111568377
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111568363
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111568219
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371547
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide (CID 111567842) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide is CCC1CCCCN1CCN/C(=N/C)NCCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is KCYVBFRHFDNDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S.HI/c1-4-15-9-6-7-13-21(15)14-12-19-16(17-3)18-10-8-11-20-24(22,23)5-2;/h15,20H,4-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.47 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111567842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).