1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C21H36N4O2S — CID 111613900

IUPAC1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC(C)C1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H36N4O2S/c1-4-22-21(23-13-6-16-25-15-5-7-18(2)17-25)24-14-12-19-8-10-20(11-9-19)28(3,26)27/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyLKUONDNUTRJMTQ-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.31
Rot. Bonds9

About 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613900) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613900
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC Name1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC(C)C1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H36N4O2S/c1-4-22-21(23-13-6-16-25-15-5-7-18(2)17-25)24-14-12-19-8-10-20(11-9-19)28(3,26)27/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyLKUONDNUTRJMTQ-UHFFFAOYSA-N
XLogP2.31
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
N-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926958
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614940
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111693393
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111614711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613900) is 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCCN1CCCC(C)C1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is LKUONDNUTRJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-4-22-21(23-13-6-16-25-15-5-7-18(2)17-25)24-14-12-19-8-10-20(11-9-19)28(3,26)27/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 408.61 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).