1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine

C19H38N4OS — CID 109439917

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C19H38N4OS/c1-3-20-19(21-12-5-6-13-23-14-7-8-15-23)22-17-10-9-11-18(16-17)25(24)4-2/h17-18H,3-16H2,1-2H3,(H2,20,21,22)
InChIKeyNWHQPNOYUABXSS-UHFFFAOYSA-N
MW370.61 g/mol
LogP2.50
Rot. Bonds9

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 109439917) has the molecular formula C19H38N4OS and a molecular weight of 370.61 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID109439917
Molecular FormulaC19H38N4OS
Molecular Weight370.61 g/mol
Exact Mass370.28
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C19H38N4OS/c1-3-20-19(21-12-5-6-13-23-14-7-8-15-23)22-17-10-9-11-18(16-17)25(24)4-2/h17-18H,3-16H2,1-2H3,(H2,20,21,22)
InChIKeyNWHQPNOYUABXSS-UHFFFAOYSA-N
XLogP2.50
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 109440997
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438543
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440999
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437886
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine (CID 109439917) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CCCCN1CCCC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is NWHQPNOYUABXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4OS/c1-3-20-19(21-12-5-6-13-23-14-7-8-15-23)22-17-10-9-11-18(16-17)25(24)4-2/h17-18H,3-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 370.61 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 109439917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).