N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide

C20H32N4O2S — CID 111723105

IUPACN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H32N4O2S/c1-3-21-20(22-15-17-9-13-24(14-10-17)27(2,25)26)23-12-11-19(16-23)18-7-5-4-6-8-18/h4-8,17,19H,3,9-16H2,1-2H3,(H,21,22)
InChIKeyXTYDGWCYRZDVTF-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.11
Rot. Bonds5

About N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide

N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111723105) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111723105
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC NameN-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H32N4O2S/c1-3-21-20(22-15-17-9-13-24(14-10-17)27(2,25)26)23-12-11-19(16-23)18-7-5-4-6-8-18/h4-8,17,19H,3,9-16H2,1-2H3,(H,21,22)
InChIKeyXTYDGWCYRZDVTF-UHFFFAOYSA-N
XLogP2.11
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.11
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

(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111724369
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723802
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-3-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734204
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218658
N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111421331
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383
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
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide (CID 111723105) is N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is XTYDGWCYRZDVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-3-21-20(22-15-17-9-13-24(14-10-17)27(2,25)26)23-12-11-19(16-23)18-7-5-4-6-8-18/h4-8,17,19H,3,9-16H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 392.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).