4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide

C33H36N2O3 — CID 10142188

IUPAC4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C33H36N2O3/c1-3-34(4-2)33(36)26-13-11-25(12-14-26)32(24-8-6-5-7-9-24)27-19-28-15-16-29(20-27)35(28)21-23-10-17-30-31(18-23)38-22-37-30/h5-14,17-18,28-29H,3-4,15-16,19-22H2,1-2H3
InChIKeyWETZQYWACQZUCR-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.53
Rot. Bonds7

About 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide

4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide (PubChem CID 10142188) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide
PubChem CID10142188
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C33H36N2O3/c1-3-34(4-2)33(36)26-13-11-25(12-14-26)32(24-8-6-5-7-9-24)27-19-28-15-16-29(20-27)35(28)21-23-10-17-30-31(18-23)38-22-37-30/h5-14,17-18,28-29H,3-4,15-16,19-22H2,1-2H3
InChIKeyWETZQYWACQZUCR-UHFFFAOYSA-N
XLogP6.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide (CID 10142188) is 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide?
The InChIKey is WETZQYWACQZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-3-34(4-2)33(36)26-13-11-25(12-14-26)32(24-8-6-5-7-9-24)27-19-28-15-16-29(20-27)35(28)21-23-10-17-30-31(18-23)38-22-37-30/h5-14,17-18,28-29H,3-4,15-16,19-22H2,1-2H3.
What are the key properties of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide?
4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide has a molecular weight of 508.66 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-phenylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10142188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).