1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine

C19H33N5O2S — CID 109458044

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C19H33N5O2S/c1-4-27(25,26)22-12-11-21-19(20-3)23-18-10-13-24(16(2)14-18)15-17-8-6-5-7-9-17/h5-9,16,18,22H,4,10-15H2,1-3H3,(H2,20,21,23)
InChIKeyUAXHISCHHDNHRO-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.14
Rot. Bonds8

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine (PubChem CID 109458044) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
PubChem CID109458044
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C19H33N5O2S/c1-4-27(25,26)22-12-11-21-19(20-3)23-18-10-13-24(16(2)14-18)15-17-8-6-5-7-9-17/h5-9,16,18,22H,4,10-15H2,1-3H3,(H2,20,21,23)
InChIKeyUAXHISCHHDNHRO-UHFFFAOYSA-N
XLogP1.14
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.14
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-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine
CID 109459008
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457729
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109459126
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 109457349
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine (CID 109458044) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine is CCS(=O)(=O)NCCN/C(=N\C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
The InChIKey is UAXHISCHHDNHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-4-27(25,26)22-12-11-21-19(20-3)23-18-10-13-24(16(2)14-18)15-17-8-6-5-7-9-17/h5-9,16,18,22H,4,10-15H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine has a molecular weight of 395.57 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine is sourced from PubChem (CID 109458044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).