[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C21H22Cl2N2O3 — CID 55419059

IUPAC[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N2O3/c1-14(28-21(27)19-17(22)7-8-18(23)24-19)20(26)25-11-9-16(10-12-25)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyYWQRVDWSRNSYPU-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.41
Rot. Bonds5

About [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 55419059) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID55419059
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N2O3/c1-14(28-21(27)19-17(22)7-8-18(23)24-19)20(26)25-11-9-16(10-12-25)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyYWQRVDWSRNSYPU-UHFFFAOYSA-N
XLogP4.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.41
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

[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383702
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386456
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55417675
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 55425172
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417151
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
(2S)-1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100522778

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 55419059) is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is YWQRVDWSRNSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-14(28-21(27)19-17(22)7-8-18(23)24-19)20(26)25-11-9-16(10-12-25)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3.
What are the key properties of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 55419059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).