3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one

C21H25ClN2O2 — CID 42240911

IUPAC3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-26-20-10-8-18(9-11-20)23-19-6-3-13-24(15-19)21(25)12-7-16-4-2-5-17(22)14-16/h2,4-5,8-11,14,19,23H,3,6-7,12-13,15H2,1H3/t19-/m1/s1
InChIKeyDDZBLWKKMHLWGA-LJQANCHMSA-N
MW372.90 g/mol
LogP4.38
Rot. Bonds6

About 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one (PubChem CID 42240911) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
PubChem CID42240911
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-26-20-10-8-18(9-11-20)23-19-6-3-13-24(15-19)21(25)12-7-16-4-2-5-17(22)14-16/h2,4-5,8-11,14,19,23H,3,6-7,12-13,15H2,1H3/t19-/m1/s1
InChIKeyDDZBLWKKMHLWGA-LJQANCHMSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.38
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

3-(3-chlorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 24790178
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 42533745
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 45188207
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42101300
3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95813698
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one (CID 42240911) is 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one is COc1ccc(N[C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The InChIKey is DDZBLWKKMHLWGA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-26-20-10-8-18(9-11-20)23-19-6-3-13-24(15-19)21(25)12-7-16-4-2-5-17(22)14-16/h2,4-5,8-11,14,19,23H,3,6-7,12-13,15H2,1H3/t19-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one has a molecular weight of 372.90 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42240911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).