N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H30IN3O3S — CID 111526538

IUPACN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H29N3O3S.HI/c1-23-22(24-14-18-8-10-21(11-9-18)29(2,26)27)25-13-12-20(15-25)17-28-16-19-6-4-3-5-7-19;/h3-11,20H,12-17H2,1-2H3,(H,23,24);1H
InChIKeyPRPKFUWWTYHRSU-UHFFFAOYSA-N
MW543.47 g/mol
LogP3.32
Rot. Bonds7

About N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111526538) has the molecular formula C22H30IN3O3S and a molecular weight of 543.47 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111526538
Molecular FormulaC22H30IN3O3S
Molecular Weight543.47 g/mol
Exact Mass543.11
IUPAC NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H29N3O3S.HI/c1-23-22(24-14-18-8-10-21(11-9-18)29(2,26)27)25-13-12-20(15-25)17-28-16-19-6-4-3-5-7-19;/h3-11,20H,12-17H2,1-2H3,(H,23,24);1H
InChIKeyPRPKFUWWTYHRSU-UHFFFAOYSA-N
XLogP3.32
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 53.32
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
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
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111526538) is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PRPKFUWWTYHRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S.HI/c1-23-22(24-14-18-8-10-21(11-9-18)29(2,26)27)25-13-12-20(15-25)17-28-16-19-6-4-3-5-7-19;/h3-11,20H,12-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 543.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111526538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).