N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide

C18H29N3O — CID 109452851

IUPACN-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CCc1cccc(O)c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H29N3O/c1-6-19-16(21-13-17(2,3)18(21,4)5)20-11-10-14-8-7-9-15(22)12-14/h7-9,12,22H,6,10-11,13H2,1-5H3,(H,19,20)
InChIKeyKPTGMTHKNGDFIF-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.02
Rot. Bonds4

About N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide

N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide (PubChem CID 109452851) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
PubChem CID109452851
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CCc1cccc(O)c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H29N3O/c1-6-19-16(21-13-17(2,3)18(21,4)5)20-11-10-14-8-7-9-15(22)12-14/h7-9,12,22H,6,10-11,13H2,1-5H3,(H,19,20)
InChIKeyKPTGMTHKNGDFIF-UHFFFAOYSA-N
XLogP3.02
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453173
ethyl 4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162836
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111184476
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206514
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166424
N-ethyl-2,2,3,3-tetramethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]azetidine-1-carboximidamide;hydroiodide
CID 109454355
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylethyl)azetidine-1-carboximidamide
CID 109453196
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454088
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
CID 109453529
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-2-ylmethyl)azetidine-1-carboximidamide
CID 109453208

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide (CID 109452851) is N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide is CCN/C(=N\CCc1cccc(O)c1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The InChIKey is KPTGMTHKNGDFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-6-19-16(21-13-17(2,3)18(21,4)5)20-11-10-14-8-7-9-15(22)12-14/h7-9,12,22H,6,10-11,13H2,1-5H3,(H,19,20).
What are the key properties of N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide has a molecular weight of 303.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide is sourced from PubChem (CID 109452851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).