4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

C32H36N2O2 — CID 11306169

IUPAC4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2)c2cccc(O)c2)cc1
InChIInChI=1S/C32H36N2O2/c1-3-33(4-2)32(36)25-15-13-24(14-16-25)31(26-11-8-12-30(35)21-26)27-19-28-17-18-29(20-27)34(28)22-23-9-6-5-7-10-23/h5-16,21,28-29,35H,3-4,17-20,22H2,1-2H3
InChIKeyGVCLMRLPCVJZRG-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.50
Rot. Bonds7

About 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 11306169) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID11306169
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2)c2cccc(O)c2)cc1
InChIInChI=1S/C32H36N2O2/c1-3-33(4-2)32(36)25-15-13-24(14-16-25)31(26-11-8-12-30(35)21-26)27-19-28-17-18-29(20-27)34(28)22-23-9-6-5-7-10-23/h5-16,21,28-29,35H,3-4,17-20,22H2,1-2H3
InChIKeyGVCLMRLPCVJZRG-UHFFFAOYSA-N
XLogP6.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (CID 11306169) is 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2)c2cccc(O)c2)cc1.
What is the InChIKey of 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is GVCLMRLPCVJZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-3-33(4-2)32(36)25-15-13-24(14-16-25)31(26-11-8-12-30(35)21-26)27-19-28-17-18-29(20-27)34(28)22-23-9-6-5-7-10-23/h5-16,21,28-29,35H,3-4,17-20,22H2,1-2H3.
What are the key properties of 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 480.65 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 11306169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).