N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide

C18H29N3O2S — CID 109453616

IUPACN',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H29N3O2S/c1-17(2)13-21(18(17,3)4)16(19-5)20-11-14-7-9-15(10-8-14)12-24(6,22)23/h7-10H,11-13H2,1-6H3,(H,19,20)
InChIKeyQGEZQSLDRBZUPK-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.43
Rot. Bonds4

About N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide

N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide (PubChem CID 109453616) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
PubChem CID109453616
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H29N3O2S/c1-17(2)13-21(18(17,3)4)16(19-5)20-11-14-7-9-15(10-8-14)12-24(6,22)23/h7-10H,11-13H2,1-6H3,(H,19,20)
InChIKeyQGEZQSLDRBZUPK-UHFFFAOYSA-N
XLogP2.43
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.43
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-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-[(4-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452660
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453071
methyl 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
N-[2-(benzylsulfamoyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109451835
N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452287
N-butan-2-yl-4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109452308
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453028
N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109452596
N-[[3-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453396
N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111146048

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide (CID 109453616) is N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide is C/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide?
The InChIKey is QGEZQSLDRBZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-17(2)13-21(18(17,3)4)16(19-5)20-11-14-7-9-15(10-8-14)12-24(6,22)23/h7-10H,11-13H2,1-6H3,(H,19,20).
What are the key properties of N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide?
N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide has a molecular weight of 351.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109453616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).