1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C21H34N4O3S — CID 111634829

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C21H34N4O3S/c1-5-22-20(24-16-21(2,3)12-14-29(4,27)28)23-15-17-8-10-18(11-9-17)25-13-6-7-19(25)26/h8-11H,5-7,12-16H2,1-4H3,(H2,22,23,24)
InChIKeyCEPOMCYIWJUJOU-UHFFFAOYSA-N
MW422.60 g/mol
LogP2.33
Rot. Bonds9

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111634829) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111634829
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C21H34N4O3S/c1-5-22-20(24-16-21(2,3)12-14-29(4,27)28)23-15-17-8-10-18(11-9-17)25-13-6-7-19(25)26/h8-11H,5-7,12-16H2,1-4H3,(H2,22,23,24)
InChIKeyCEPOMCYIWJUJOU-UHFFFAOYSA-N
XLogP2.33
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111634961
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111573451
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111635005
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111634911
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412682
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111578228

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111634829) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is CEPOMCYIWJUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-5-22-20(24-16-21(2,3)12-14-29(4,27)28)23-15-17-8-10-18(11-9-17)25-13-6-7-19(25)26/h8-11H,5-7,12-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 422.60 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111634829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).