2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one

C21H25NO2 — CID 134926686

IUPAC2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
SMILESCOc1ccc(N[C@H](c2ccc(C)cc2)C2CCCCC2=O)cc1
InChIInChI=1S/C21H25NO2/c1-15-7-9-16(10-8-15)21(19-5-3-4-6-20(19)23)22-17-11-13-18(24-2)14-12-17/h7-14,19,21-22H,3-6H2,1-2H3/t19?,21-/m1/s1
InChIKeyJGZFRBJXKWSJDY-VGAJERRHSA-N
MW323.44 g/mol
LogP4.92
Rot. Bonds5

About 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one

2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one (PubChem CID 134926686) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
PubChem CID134926686
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
SMILESCOc1ccc(N[C@H](c2ccc(C)cc2)C2CCCCC2=O)cc1
InChIInChI=1S/C21H25NO2/c1-15-7-9-16(10-8-15)21(19-5-3-4-6-20(19)23)22-17-11-13-18(24-2)14-12-17/h7-14,19,21-22H,3-6H2,1-2H3/t19?,21-/m1/s1
InChIKeyJGZFRBJXKWSJDY-VGAJERRHSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.92
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

2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
CID 139241341
(2S)-2-[(R)-(4-fluorophenyl)-(4-methylanilino)methyl]cyclopentan-1-one
CID 7207153
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
CID 102346346
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[(2,5-dimethoxyanilino)-naphthalen-2-ylmethyl]cyclohexan-1-one
CID 23737658
(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
CID 102075036
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one (CID 134926686) is 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one is COc1ccc(N[C@H](c2ccc(C)cc2)C2CCCCC2=O)cc1.
What is the InChIKey of 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one?
The InChIKey is JGZFRBJXKWSJDY-VGAJERRHSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-7-9-16(10-8-15)21(19-5-3-4-6-20(19)23)22-17-11-13-18(24-2)14-12-17/h7-14,19,21-22H,3-6H2,1-2H3/t19?,21-/m1/s1.
What are the key properties of 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one?
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one has a molecular weight of 323.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 134926686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).