N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide

C19H31N3O3S — CID 109451979

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc(S(C)(=O)=O)cc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H31N3O3S/c1-7-20-17(22-14-18(2,3)19(22,4)5)21-12-13-25-15-8-10-16(11-9-15)26(6,23)24/h8-11H,7,12-14H2,1-6H3,(H,20,21)
InChIKeyGLVXAUSKGALOEZ-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.55
Rot. Bonds6

About N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide

N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide (PubChem CID 109451979) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide
PubChem CID109451979
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc(S(C)(=O)=O)cc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H31N3O3S/c1-7-20-17(22-14-18(2,3)19(22,4)5)21-12-13-25-15-8-10-16(11-9-15)26(6,23)24/h8-11H,7,12-14H2,1-6H3,(H,20,21)
InChIKeyGLVXAUSKGALOEZ-UHFFFAOYSA-N
XLogP2.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452094
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
N-ethyl-N'-[2-(2-fluorophenyl)sulfonylethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453735
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452122
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454088
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111804994
N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453099
3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 109453216
1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545740
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454087

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide (CID 109451979) is N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide is CCN/C(=N\CCOc1ccc(S(C)(=O)=O)cc1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide?
The InChIKey is GLVXAUSKGALOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-7-20-17(22-14-18(2,3)19(22,4)5)21-12-13-25-15-8-10-16(11-9-15)26(6,23)24/h8-11H,7,12-14H2,1-6H3,(H,20,21).
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide?
N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide has a molecular weight of 381.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109451979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).