3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one

C23H27NO — CID 602839

IUPAC3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1C2CC(C(C(Nc3ccccc3)c3ccccc3)C2=O)C1(C)C
InChIInChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3
InChIKeyAFKLAVFLSMAXRE-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.34
Rot. Bonds4

About 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one

3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 602839) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID602839
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1C2CC(C(C(Nc3ccccc3)c3ccccc3)C2=O)C1(C)C
InChIInChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3
InChIKeyAFKLAVFLSMAXRE-UHFFFAOYSA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-propan-2-ylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide
CID 2852569
N-(4-(1-Methylpropyl)phenyl)bicyclo(2.2.1)heptane-2-carboxamide
CID 3267803
(2R)-2-[(S)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948245
3-Anilino-1-cyclopropyl-3-phenylpropan-1-one
CID 2802401
N-(4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 2930199
(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3100410
2-(Anilino(phenyl)methyl)cyclohexan-1-one
CID 275912
N-(4-ethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3754963
3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2950043
2-{(4-Fluorophenyl)[(3-methylphenyl)amino]methyl}cyclopentanone
CID 4288009
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)acetamide
CID 6624511
2-[(2,4-Difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one
CID 50925546

Frequently Asked Questions

What is the IUPAC name of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one (CID 602839) is 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one is CC1C2CC(C(C(Nc3ccccc3)c3ccccc3)C2=O)C1(C)C.
What is the InChIKey of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AFKLAVFLSMAXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-21,24H,14H2,1-3H3.
What are the key properties of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one?
3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 333.48 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 602839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).