3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one

C23H29NO2 — CID 122230426

IUPAC3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one
SMILESCCC[C@](Nc1ccc(OC)cc1)(c1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C23H29NO2/c1-3-16-23(18-8-5-4-6-9-18,19-10-7-11-21(25)17-19)24-20-12-14-22(26-2)15-13-20/h4-6,8-9,12-15,19,24H,3,7,10-11,16-17H2,1-2H3/t19?,23-/m0/s1
InChIKeyCWTKYRWNOSXLIQ-BVHINDKJSA-N
MW351.49 g/mol
LogP5.56
Rot. Bonds7

About 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one

3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one (PubChem CID 122230426) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one
PubChem CID122230426
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one
SMILESCCC[C@](Nc1ccc(OC)cc1)(c1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C23H29NO2/c1-3-16-23(18-8-5-4-6-9-18,19-10-7-11-21(25)17-19)24-20-12-14-22(26-2)15-13-20/h4-6,8-9,12-15,19,24H,3,7,10-11,16-17H2,1-2H3/t19?,23-/m0/s1
InChIKeyCWTKYRWNOSXLIQ-BVHINDKJSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

AR-15512
CID 11266244
N-(4-methoxyphenyl)-4-methylbenzamide
CID 531829
N-(4-methoxyphenyl)-2-(1-naphthyl)acetamide
CID 835395
N-(4-Methoxyphenyl)benzoic acid amide
CID 139031
2-cyclohexyl-N-(4-methoxyphenyl)acetamide
CID 880925
2-Propen-1-one, 3-((4-methoxyphenyl)amino)-1-phenyl-, (E)-
CID 2189851
(4Z)-N-(4-methoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5718213
N-(4-methoxyphenyl)-3-phenylprop-2-ynamide
CID 6470129
3-(4-tert-Butylphenyl)-N-(4-methoxyphenyl)acrylamide
CID 680436
N-(Cinnamoyl)-4-methoxyaniline
CID 690965
N-(4-methoxyphenyl)adamantane-1-carboxamide
CID 532253
N-(4-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 838959

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one?
The IUPAC name of 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one (CID 122230426) is 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one?
The canonical SMILES for 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one is CCC[C@](Nc1ccc(OC)cc1)(c1ccccc1)C1CCCC(=O)C1.
What is the InChIKey of 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one?
The InChIKey is CWTKYRWNOSXLIQ-BVHINDKJSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-16-23(18-8-5-4-6-9-18,19-10-7-11-21(25)17-19)24-20-12-14-22(26-2)15-13-20/h4-6,8-9,12-15,19,24H,3,7,10-11,16-17H2,1-2H3/t19?,23-/m0/s1.
What are the key properties of 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one?
3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one has a molecular weight of 351.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-methoxyanilino)-1-phenylbutyl]cyclohexan-1-one is sourced from PubChem (CID 122230426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).