N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide

C33H38N2O2 — CID 10228465

IUPACN,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H38N2O2/c1-3-34(4-2)33(36)27-17-15-26(16-18-27)32(25-11-7-5-8-12-25)28-23-29-19-20-30(24-28)35(29)21-22-37-31-13-9-6-10-14-31/h5-18,29-30H,3-4,19-24H2,1-2H3
InChIKeyBJUKILPKANSPOY-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.68
Rot. Bonds9

About N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide

N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide (PubChem CID 10228465) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide
PubChem CID10228465
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC NameN,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H38N2O2/c1-3-34(4-2)33(36)27-17-15-26(16-18-27)32(25-11-7-5-8-12-25)28-23-29-19-20-30(24-28)35(29)21-22-37-31-13-9-6-10-14-31/h5-18,29-30H,3-4,19-24H2,1-2H3
InChIKeyBJUKILPKANSPOY-UHFFFAOYSA-N
XLogP6.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide (CID 10228465) is N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide?
The InChIKey is BJUKILPKANSPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-3-34(4-2)33(36)27-17-15-26(16-18-27)32(25-11-7-5-8-12-25)28-23-29-19-20-30(24-28)35(29)21-22-37-31-13-9-6-10-14-31/h5-18,29-30H,3-4,19-24H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide?
N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide has a molecular weight of 494.68 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]benzamide is sourced from PubChem (CID 10228465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).