1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine

C22H34N4OS — CID 109440421

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1ccc2ccccc21)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C22H34N4OS/c1-3-23-22(25-19-10-7-11-20(17-19)28(27)4-2)24-14-8-15-26-16-13-18-9-5-6-12-21(18)26/h5-6,9,12-13,16,19-20H,3-4,7-8,10-11,14-15,17H2,1-2H3,(H2,23,24,25)
InChIKeyLAXDLHXYECUZBZ-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.67
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine (PubChem CID 109440421) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
PubChem CID109440421
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1ccc2ccccc21)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C22H34N4OS/c1-3-23-22(25-19-10-7-11-20(17-19)28(27)4-2)24-14-8-15-26-16-13-18-9-5-6-12-21(18)26/h5-6,9,12-13,16,19-20H,3-4,7-8,10-11,14-15,17H2,1-2H3,(H2,23,24,25)
InChIKeyLAXDLHXYECUZBZ-UHFFFAOYSA-N
XLogP3.67
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.67
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-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 109440420
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine
CID 111141217
1-ethyl-2-(3-indol-1-ylpropyl)-3-(2-methylcyclopropyl)guanidine
CID 111341423
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111141216
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine (CID 109440421) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1ccc2ccccc21)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine?
The InChIKey is LAXDLHXYECUZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-3-23-22(25-19-10-7-11-20(17-19)28(27)4-2)24-14-8-15-26-16-13-18-9-5-6-12-21(18)26/h5-6,9,12-13,16,19-20H,3-4,7-8,10-11,14-15,17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine has a molecular weight of 402.61 g/mol, XLogP of 3.67, 8 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-(3-indol-1-ylpropyl)guanidine is sourced from PubChem (CID 109440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).