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

C19H31N3O2 — CID 109454002

IUPACN-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H31N3O2/c1-7-20-17(22-13-18(2,3)19(22,4)5)21-12-16(23)14-9-8-10-15(11-14)24-6/h8-11,16,23H,7,12-13H2,1-6H3,(H,20,21)
InChIKeyVAXNCJJAAQUDGJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.81
Rot. Bonds5

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

N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide (PubChem CID 109454002) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
PubChem CID109454002
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H31N3O2/c1-7-20-17(22-13-18(2,3)19(22,4)5)21-12-16(23)14-9-8-10-15(11-14)24-6/h8-11,16,23H,7,12-13H2,1-6H3,(H,20,21)
InChIKeyVAXNCJJAAQUDGJ-UHFFFAOYSA-N
XLogP2.81
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453187
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111980091
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453455
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436095
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111981967
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111982375
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453173
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452122
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452851

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide (CID 109454002) is N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide is CCN/C(=N\CC(O)c1cccc(OC)c1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The InChIKey is VAXNCJJAAQUDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-7-20-17(22-13-18(2,3)19(22,4)5)21-12-16(23)14-9-8-10-15(11-14)24-6/h8-11,16,23H,7,12-13H2,1-6H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide?
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide has a molecular weight of 333.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide is sourced from PubChem (CID 109454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).