1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C21H42N4OS — CID 109438261

IUPAC1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)N1CCCC1
InChIInChI=1S/C21H42N4OS/c1-5-17(6-2)20(25-13-8-9-14-25)16-23-21(22-4)24-18-11-10-12-19(15-18)27(26)7-3/h17-20H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyVQOHLOMZKIRVKJ-UHFFFAOYSA-N
MW398.66 g/mol
LogP3.13
Rot. Bonds9

About 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109438261) has the molecular formula C21H42N4OS and a molecular weight of 398.66 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109438261
Molecular FormulaC21H42N4OS
Molecular Weight398.66 g/mol
Exact Mass398.31
IUPAC Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)N1CCCC1
InChIInChI=1S/C21H42N4OS/c1-5-17(6-2)20(25-13-8-9-14-25)16-23-21(22-4)24-18-11-10-12-19(15-18)27(26)7-3/h17-20H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyVQOHLOMZKIRVKJ-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109441169
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109440201
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
CID 109439416
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109436840
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109438261) is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCC(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)N1CCCC1.
What is the InChIKey of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is VQOHLOMZKIRVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4OS/c1-5-17(6-2)20(25-13-8-9-14-25)16-23-21(22-4)24-18-11-10-12-19(15-18)27(26)7-3/h17-20H,5-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 398.66 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109438261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).