(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide

C16H28N2O2 — CID 110015995

IUPAC(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide
SMILESCCC(C)C(C)(O)CNC(=O)/C=C1/CN2CCC1CC2
InChIInChI=1S/C16H28N2O2/c1-4-12(2)16(3,20)11-17-15(19)9-14-10-18-7-5-13(14)6-8-18/h9,12-13,20H,4-8,10-11H2,1-3H3,(H,17,19)/b14-9-
InChIKeyLEGSXINXXMNJMI-ZROIWOOFSA-N
MW280.41 g/mol
LogP1.55
Rot. Bonds5

About (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide

(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide (PubChem CID 110015995) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide.

Molecular Properties

Compound Name(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide
PubChem CID110015995
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide
SMILESCCC(C)C(C)(O)CNC(=O)/C=C1/CN2CCC1CC2
InChIInChI=1S/C16H28N2O2/c1-4-12(2)16(3,20)11-17-15(19)9-14-10-18-7-5-13(14)6-8-18/h9,12-13,20H,4-8,10-11H2,1-3H3,(H,17,19)/b14-9-
InChIKeyLEGSXINXXMNJMI-ZROIWOOFSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide?
The IUPAC name of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide (CID 110015995) is (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide.
What is the SMILES notation for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide?
The canonical SMILES for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide is CCC(C)C(C)(O)CNC(=O)/C=C1/CN2CCC1CC2.
What is the InChIKey of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide?
The InChIKey is LEGSXINXXMNJMI-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-4-12(2)16(3,20)11-17-15(19)9-14-10-18-7-5-13(14)6-8-18/h9,12-13,20H,4-8,10-11H2,1-3H3,(H,17,19)/b14-9-.
What are the key properties of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide?
(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide has a molecular weight of 280.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(2-hydroxy-2,3-dimethylpentyl)acetamide is sourced from PubChem (CID 110015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).