N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide

C18H37N3O — CID 109453440

IUPACN'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CC(CC)(CC)CCO)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H37N3O/c1-8-18(9-2,11-12-22)13-20-15(19-10-3)21-14-16(4,5)17(21,6)7/h22H,8-14H2,1-7H3,(H,19,20)
InChIKeyBXXXOECQLZTJEI-UHFFFAOYSA-N
MW311.51 g/mol
LogP3.26
Rot. Bonds7

About N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide

N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide (PubChem CID 109453440) has the molecular formula C18H37N3O and a molecular weight of 311.51 g/mol. Its IUPAC name is N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
PubChem CID109453440
Molecular FormulaC18H37N3O
Molecular Weight311.51 g/mol
Exact Mass311.29
IUPAC NameN'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CC(CC)(CC)CCO)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H37N3O/c1-8-18(9-2,11-12-22)13-20-15(19-10-3)21-14-16(4,5)17(21,6)7/h22H,8-14H2,1-7H3,(H,19,20)
InChIKeyBXXXOECQLZTJEI-UHFFFAOYSA-N
XLogP3.26
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 53.26
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-N'-(2-ethyl-2-hydroxybutyl)-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109452093
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylpropyl)azetidine-1-carboximidamide
CID 109453088
N'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453099
N-ethyl-2,2,3,3-tetramethyl-N'-(5,5,5-trifluoropentyl)azetidine-1-carboximidamide
CID 109452355
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454088
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;hydroiodide
CID 109454087
N'-[3-(dimethylamino)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454083
methyl 3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-2-methylpropanoate
CID 109452059
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452094
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109452008
N-ethyl-2,2,3,3-tetramethyl-N'-(2-morpholin-4-ylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109452120

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The IUPAC name of N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide (CID 109453440) is N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide.
What is the SMILES notation for N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The canonical SMILES for N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide is CCN/C(=N\CC(CC)(CC)CCO)N1CC(C)(C)C1(C)C.
What is the InChIKey of N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The InChIKey is BXXXOECQLZTJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O/c1-8-18(9-2,11-12-22)13-20-15(19-10-3)21-14-16(4,5)17(21,6)7/h22H,8-14H2,1-7H3,(H,19,20).
What are the key properties of N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide has a molecular weight of 311.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).