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

C16H35N5O2S — CID 111567843

IUPAC1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
SMILESCCC1CCCCN1CCN/C(=N/C)NCCCNS(=O)(=O)CC
InChIInChI=1S/C16H35N5O2S/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)
InChIKeyNCSBSCZUYFKQSS-UHFFFAOYSA-N
MW361.56 g/mol
LogP0.75
Rot. Bonds10

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

1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine (PubChem CID 111567843) has the molecular formula C16H35N5O2S and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
PubChem CID111567843
Molecular FormulaC16H35N5O2S
Molecular Weight361.56 g/mol
Exact Mass361.25
IUPAC Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
SMILESCCC1CCCCN1CCN/C(=N/C)NCCCNS(=O)(=O)CC
InChIInChI=1S/C16H35N5O2S/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)
InChIKeyNCSBSCZUYFKQSS-UHFFFAOYSA-N
XLogP0.75
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 50.75
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'}

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Related Compounds

1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111567842
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
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111568377
2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111567802
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-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
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
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine (CID 111567843) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine is CCC1CCCCN1CCN/C(=N/C)NCCCNS(=O)(=O)CC.
What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The InChIKey is NCSBSCZUYFKQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S/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).
What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine has a molecular weight of 361.56 g/mol, XLogP of 0.75, 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 is sourced from PubChem (CID 111567843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).