N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C23H31N3O3S — CID 111526865

IUPACN'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H31N3O3S/c1-24-23(25-14-19-8-10-21(11-9-19)18-30(2,27)28)26-13-12-22(15-26)17-29-16-20-6-4-3-5-7-20/h3-11,22H,12-18H2,1-2H3,(H,24,25)
InChIKeyLBPNCYZTRNLCDP-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.85
Rot. Bonds8

About N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111526865) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111526865
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H31N3O3S/c1-24-23(25-14-19-8-10-21(11-9-19)18-30(2,27)28)26-13-12-22(15-26)17-29-16-20-6-4-3-5-7-20/h3-11,22H,12-18H2,1-2H3,(H,24,25)
InChIKeyLBPNCYZTRNLCDP-UHFFFAOYSA-N
XLogP2.85
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.85
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'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526538
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
methyl N-[4-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111525727
N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111526758
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527333
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526770
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111526865) is N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is LBPNCYZTRNLCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-24-23(25-14-19-8-10-21(11-9-19)18-30(2,27)28)26-13-12-22(15-26)17-29-16-20-6-4-3-5-7-20/h3-11,22H,12-18H2,1-2H3,(H,24,25).
What are the key properties of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 429.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111526865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).