(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide

C19H26N2O2 — CID 110016416

IUPAC(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide
SMILESCN(C(=O)/C=C1/CN2CCC1CC2)C(CCO)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-20(18(9-12-22)16-5-3-2-4-6-16)19(23)13-17-14-21-10-7-15(17)8-11-21/h2-6,13,15,18,22H,7-12,14H2,1H3/b17-13-
InChIKeySJBISAXFUWFNSM-LGMDPLHJSA-N
MW314.43 g/mol
LogP2.22
Rot. Bonds5

About (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide

(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide (PubChem CID 110016416) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide
PubChem CID110016416
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide
SMILESCN(C(=O)/C=C1/CN2CCC1CC2)C(CCO)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-20(18(9-12-22)16-5-3-2-4-6-16)19(23)13-17-14-21-10-7-15(17)8-11-21/h2-6,13,15,18,22H,7-12,14H2,1H3/b17-13-
InChIKeySJBISAXFUWFNSM-LGMDPLHJSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-(3-hydroxy-1-phenylpropyl)-N-methylacetamide?
The IUPAC name of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide (CID 110016416) is (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide.
What is the SMILES notation for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide?
The canonical SMILES for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide is CN(C(=O)/C=C1/CN2CCC1CC2)C(CCO)c1ccccc1.
What is the InChIKey of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide?
The InChIKey is SJBISAXFUWFNSM-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-20(18(9-12-22)16-5-3-2-4-6-16)19(23)13-17-14-21-10-7-15(17)8-11-21/h2-6,13,15,18,22H,7-12,14H2,1H3/b17-13-.
What are the key properties of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide?
(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-N-(3-hydroxy-1-phenylpropyl)-N-methylacetamide has a molecular weight of 314.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 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-(3-hydroxy-1-phenylpropyl)-N-methylacetamide is sourced from PubChem (CID 110016416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).