1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone

C23H25NO — CID 171971045

IUPAC1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H25NO/c1-17(25)19-10-12-20(13-11-19)21-14-22-8-5-9-23(15-21)24(22)16-18-6-3-2-4-7-18/h2-4,6-7,10-14,22-23H,5,8-9,15-16H2,1H3
InChIKeyJCJKNDOUKULNKE-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.10
Rot. Bonds4

About 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone

1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone (PubChem CID 171971045) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
PubChem CID171971045
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H25NO/c1-17(25)19-10-12-20(13-11-19)21-14-22-8-5-9-23(15-21)24(22)16-18-6-3-2-4-7-18/h2-4,6-7,10-14,22-23H,5,8-9,15-16H2,1H3
InChIKeyJCJKNDOUKULNKE-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
CID 171969656
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971789
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 171971381
3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile
CID 171969388
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 67101284
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole
CID 171970818

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone (CID 171971045) is 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone is CC(=O)c1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone?
The InChIKey is JCJKNDOUKULNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-17(25)19-10-12-20(13-11-19)21-14-22-8-5-9-23(15-21)24(22)16-18-6-3-2-4-7-18/h2-4,6-7,10-14,22-23H,5,8-9,15-16H2,1H3.
What are the key properties of 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone?
1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone is sourced from PubChem (CID 171971045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).