1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one

C22H28N2O2 — CID 95724781

IUPAC1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)C(C)(C)c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,17-8-5-4-6-9-17)21(25)24-15-7-10-19(16-24)23-18-11-13-20(26-3)14-12-18/h4-6,8-9,11-14,19,23H,7,10,15-16H2,1-3H3/t19-/m1/s1
InChIKeyVWZLHKJQKJFZBL-LJQANCHMSA-N
MW352.48 g/mol
LogP4.08
Rot. Bonds5

About 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 95724781) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID95724781
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)C(C)(C)c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,17-8-5-4-6-9-17)21(25)24-15-7-10-19(16-24)23-18-11-13-20(26-3)14-12-18/h4-6,8-9,11-14,19,23H,7,10,15-16H2,1-3H3/t19-/m1/s1
InChIKeyVWZLHKJQKJFZBL-LJQANCHMSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.08
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

1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
CID 45227955
N-(4-methoxyphenyl)-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 36919810
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
(3-ethyl-1H-indol-2-yl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 95722969
[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907
(4-ethenylphenyl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25279248
(2R)-1-[(3S)-3-anilinopiperidin-1-yl]-2-cyclopropyl-2-methoxyethanone
CID 125140951
3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 71848941
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 56910760

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 95724781) is 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one is COc1ccc(N[C@@H]2CCCN(C(=O)C(C)(C)c3ccccc3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is VWZLHKJQKJFZBL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,17-8-5-4-6-9-17)21(25)24-15-7-10-19(16-24)23-18-11-13-20(26-3)14-12-18/h4-6,8-9,11-14,19,23H,7,10,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 95724781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).