N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

C20H33N3O2S — CID 111743975

IUPACN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCC(C(CC)CC)C1
InChIInChI=1S/C20H33N3O2S/c1-5-17(6-2)18-12-13-23(15-18)20(21-7-3)22-14-16-8-10-19(11-9-16)26(4,24)25/h8-11,17-18H,5-7,12-15H2,1-4H3,(H,21,22)
InChIKeyDOWAZEATEVKNMP-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.31
Rot. Bonds7

About N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (PubChem CID 111743975) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
PubChem CID111743975
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCC(C(CC)CC)C1
InChIInChI=1S/C20H33N3O2S/c1-5-17(6-2)18-12-13-23(15-18)20(21-7-3)22-14-16-8-10-19(11-9-16)26(4,24)25/h8-11,17-18H,5-7,12-15H2,1-4H3,(H,21,22)
InChIKeyDOWAZEATEVKNMP-UHFFFAOYSA-N
XLogP3.31
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744015
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743887
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743654
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723614
N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723309
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111742161
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (CID 111743975) is N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCC(C(CC)CC)C1.
What is the InChIKey of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The InChIKey is DOWAZEATEVKNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-5-17(6-2)18-12-13-23(15-18)20(21-7-3)22-14-16-8-10-19(11-9-16)26(4,24)25/h8-11,17-18H,5-7,12-15H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide has a molecular weight of 379.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).