[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

C20H20Cl2N2O3 — CID 2358006

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O3/c21-17-11-16(12-18(22)23-17)20(26)27-13-19(25)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,11-12,15H,6-10,13H2
InChIKeyFXDJSSNOVRDWSZ-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.03
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (PubChem CID 2358006) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
PubChem CID2358006
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O3/c21-17-11-16(12-18(22)23-17)20(26)27-13-19(25)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,11-12,15H,6-10,13H2
InChIKeyFXDJSSNOVRDWSZ-UHFFFAOYSA-N
XLogP4.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (CID 2358006) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The InChIKey is FXDJSSNOVRDWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-17-11-16(12-18(22)23-17)20(26)27-13-19(25)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,11-12,15H,6-10,13H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate has a molecular weight of 407.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 2358006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).