1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

C19H36N4O2S — CID 109437625

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCC(CCN/C(=N\C)NC1CCCC(S(=O)CC)C1)N1CCCC1=O
InChIInChI=1S/C19H36N4O2S/c1-4-16(23-13-7-10-18(23)24)11-12-21-19(20-3)22-15-8-6-9-17(14-15)26(25)5-2/h15-17H,4-14H2,1-3H3,(H2,20,21,22)
InChIKeyJHGYCYHHTNACRH-UHFFFAOYSA-N
MW384.59 g/mol
LogP2.02
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 109437625) has the molecular formula C19H36N4O2S and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID109437625
Molecular FormulaC19H36N4O2S
Molecular Weight384.59 g/mol
Exact Mass384.26
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCC(CCN/C(=N\C)NC1CCCC(S(=O)CC)C1)N1CCCC1=O
InChIInChI=1S/C19H36N4O2S/c1-4-16(23-13-7-10-18(23)24)11-12-21-19(20-3)22-15-8-6-9-17(14-15)26(25)5-2/h15-17H,4-14H2,1-3H3,(H2,20,21,22)
InChIKeyJHGYCYHHTNACRH-UHFFFAOYSA-N
XLogP2.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 52.02
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-(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-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109436840
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109438441
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 109437625) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCC(CCN/C(=N\C)NC1CCCC(S(=O)CC)C1)N1CCCC1=O.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is JHGYCYHHTNACRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2S/c1-4-16(23-13-7-10-18(23)24)11-12-21-19(20-3)22-15-8-6-9-17(14-15)26(25)5-2/h15-17H,4-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 384.59 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 109437625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).