1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one

C22H24Cl2N2O2 — CID 90682523

IUPAC1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one
SMILESCC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CCl)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24Cl2N2O2/c1-14-20(27)12-19(15-4-8-17(24)9-5-15)26(21(28)13-23)22(14)16-6-10-18(11-7-16)25(2)3/h4-11,14,19,22H,12-13H2,1-3H3
InChIKeyVKVOJEPEWZNPQR-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.86
Rot. Bonds4

About 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one

1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one (PubChem CID 90682523) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one
PubChem CID90682523
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one
SMILESCC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CCl)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24Cl2N2O2/c1-14-20(27)12-19(15-4-8-17(24)9-5-15)26(21(28)13-23)22(14)16-6-10-18(11-7-16)25(2)3/h4-11,14,19,22H,12-13H2,1-3H3
InChIKeyVKVOJEPEWZNPQR-UHFFFAOYSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one (CID 90682523) is 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one is CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CCl)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one?
The InChIKey is VKVOJEPEWZNPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-14-20(27)12-19(15-4-8-17(24)9-5-15)26(21(28)13-23)22(14)16-6-10-18(11-7-16)25(2)3/h4-11,14,19,22H,12-13H2,1-3H3.
What are the key properties of 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one?
1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one has a molecular weight of 419.35 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-6-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 90682523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).