N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide

C22H29N3O3S — CID 109427411

IUPACN'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3S/c1-23-22(24-16-18-8-10-19(11-9-18)17-29(2,26)27)25-14-12-21(13-15-25)28-20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3,(H,23,24)
InChIKeyQVNRIFSEUDJZEP-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.85
Rot. Bonds6

About N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide

N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109427411) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109427411
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3S/c1-23-22(24-16-18-8-10-19(11-9-18)17-29(2,26)27)25-14-12-21(13-15-25)28-20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3,(H,23,24)
InChIKeyQVNRIFSEUDJZEP-UHFFFAOYSA-N
XLogP2.85
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
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-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide
CID 109425506
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927
N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109426393
N'-methyl-4-phenoxy-N-[(6-propoxy-3-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109425836
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide (CID 109427411) is N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is QVNRIFSEUDJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-23-22(24-16-18-8-10-19(11-9-18)17-29(2,26)27)25-14-12-21(13-15-25)28-20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 415.56 g/mol, XLogP of 2.85, 6 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]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109427411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).