2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one

C23H27NO2 — CID 2907915

IUPAC2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1
InChIInChI=1S/C23H27NO2/c1-24(2)19-14-12-17(13-15-19)21(20-10-6-7-11-22(20)25)16-23(26)18-8-4-3-5-9-18/h3-5,8-9,12-15,20-21H,6-7,10-11,16H2,1-2H3
InChIKeyQLISHXSSZNUPKS-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.87
Rot. Bonds6

About 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one

2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one (PubChem CID 2907915) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one
PubChem CID2907915
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1
InChIInChI=1S/C23H27NO2/c1-24(2)19-14-12-17(13-15-19)21(20-10-6-7-11-22(20)25)16-23(26)18-8-4-3-5-9-18/h3-5,8-9,12-15,20-21H,6-7,10-11,16H2,1-2H3
InChIKeyQLISHXSSZNUPKS-UHFFFAOYSA-N
XLogP4.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4-Dimethylaminochalcone
CID 5377268
4-(Dimethylamino)benzophenone
CID 10737
4,4'-Bis(diethylamino)benzophenone
CID 66663
2-(4-(Dimethylamino)benzylidene)-1-indanone
CID 5388521
2-((4-(Dimethylamino)phenyl)methylene)-1H-indene-1,3(2H)-dione
CID 89546
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
4-Dimethylaminoacetophenone
CID 75037
1-Methyl-2-phenyl-4(1H)-quinolinone
CID 776143
Shellfish, unspecified
CID 584435
Propiophenone, 3-(4-phenyl-1-piperazinyl)-
CID 213313
4-Dimethylamino-4'-fluorochalcone
CID 5709047

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one (CID 2907915) is 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one is CN(C)c1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one?
The InChIKey is QLISHXSSZNUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-24(2)19-14-12-17(13-15-19)21(20-10-6-7-11-22(20)25)16-23(26)18-8-4-3-5-9-18/h3-5,8-9,12-15,20-21H,6-7,10-11,16H2,1-2H3.
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one?
2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one has a molecular weight of 349.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]cyclohexan-1-one is sourced from PubChem (CID 2907915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).