N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

C21H25N3O2S — CID 111263541

IUPACN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2S/c1-22-21(23-16-17-8-10-20(11-9-17)27(2,25)26)24-14-12-19(13-15-24)18-6-4-3-5-7-18/h3-12H,13-16H2,1-2H3,(H,22,23)
InChIKeyOAMQWXMUIIYBFX-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.95
Rot. Bonds4

About N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 111263541) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID111263541
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2S/c1-22-21(23-16-17-8-10-20(11-9-17)27(2,25)26)24-14-12-19(13-15-24)18-6-4-3-5-7-18/h3-12H,13-16H2,1-2H3,(H,22,23)
InChIKeyOAMQWXMUIIYBFX-UHFFFAOYSA-N
XLogP2.95
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.95
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

N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263113
N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263909
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263779
N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111263131
N'-methyl-4-phenyl-N-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263135
N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 119131235
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263899
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263966
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263359
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 27533051

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 111263541) is N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is C/N=C(\NCc1ccc(S(C)(=O)=O)cc1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is OAMQWXMUIIYBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-22-21(23-16-17-8-10-20(11-9-17)27(2,25)26)24-14-12-19(13-15-24)18-6-4-3-5-7-18/h3-12H,13-16H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 383.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 111263541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).