N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide

C17H27N3O3S — CID 111735257

IUPACN-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCC(COC)C1
InChIInChI=1S/C17H27N3O3S/c1-4-18-17(20-10-9-15(12-20)13-23-2)19-11-14-5-7-16(8-6-14)24(3,21)22/h5-8,15H,4,9-13H2,1-3H3,(H,18,19)
InChIKeyFVVHOHVXOPCIKE-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.52
Rot. Bonds6

About N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111735257) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111735257
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCC(COC)C1
InChIInChI=1S/C17H27N3O3S/c1-4-18-17(20-10-9-15(12-20)13-23-2)19-11-14-5-7-16(8-6-14)24(3,21)22/h5-8,15H,4,9-13H2,1-3H3,(H,18,19)
InChIKeyFVVHOHVXOPCIKE-UHFFFAOYSA-N
XLogP1.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743975
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
ethyl 4-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzoate;hydroiodide
CID 111737304
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736214
N-ethyl-3-(methoxymethyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737510
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527054
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111735257) is N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCC(COC)C1.
What is the InChIKey of N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is FVVHOHVXOPCIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-4-18-17(20-10-9-15(12-20)13-23-2)19-11-14-5-7-16(8-6-14)24(3,21)22/h5-8,15H,4,9-13H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 353.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111735257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).