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

C22H34N4O2S — CID 109438441

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(CN3CCCC3=O)c2)C1
InChIInChI=1S/C22H34N4O2S/c1-3-29(28)20-10-5-9-19(14-20)25-22(23-2)24-15-17-7-4-8-18(13-17)16-26-12-6-11-21(26)27/h4,7-8,13,19-20H,3,5-6,9-12,14-16H2,1-2H3,(H2,23,24,25)
InChIKeyDZOJTYIHCQGVEK-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.55
Rot. Bonds7

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

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109438441) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID109438441
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(CN3CCCC3=O)c2)C1
InChIInChI=1S/C22H34N4O2S/c1-3-29(28)20-10-5-9-19(14-20)25-22(23-2)24-15-17-7-4-8-18(13-17)16-26-12-6-11-21(26)27/h4,7-8,13,19-20H,3,5-6,9-12,14-16H2,1-2H3,(H2,23,24,25)
InChIKeyDZOJTYIHCQGVEK-UHFFFAOYSA-N
XLogP2.55
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.55
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-cyclopentyl-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110989900
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109436847
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111961008
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109438384
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109437546
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
2-(dimethylamino)-N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109439054
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440604

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 109438441) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(CN3CCCC3=O)c2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is DZOJTYIHCQGVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-3-29(28)20-10-5-9-19(14-20)25-22(23-2)24-15-17-7-4-8-18(13-17)16-26-12-6-11-21(26)27/h4,7-8,13,19-20H,3,5-6,9-12,14-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 418.61 g/mol, XLogP of 2.55, 7 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)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109438441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).