2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide

C16H21ClN2O2 — CID 108506967

IUPAC2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
SMILESO=C(NCCCl)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21ClN2O2/c17-8-9-18-15(20)16(21)19-10-6-14(7-11-19)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20)
InChIKeyRKKKMUJGFNZBNS-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.82
Rot. Bonds4

About 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide

2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide (PubChem CID 108506967) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
PubChem CID108506967
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
SMILESO=C(NCCCl)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21ClN2O2/c17-8-9-18-15(20)16(21)19-10-6-14(7-11-19)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20)
InChIKeyRKKKMUJGFNZBNS-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108513856
N-[[3-(aminomethyl)phenyl]methyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108506987
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198
N-(4-anilinophenyl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108507023
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
N-[4-(benzylamino)phenyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 69100099
2-(4-benzylpiperidin-1-yl)-N-(2,5-dichlorophenyl)-2-oxoacetamide
CID 108500909
2-(4-benzylpiperidin-1-yl)-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 108507060
2-(4-benzylpiperidin-1-yl)-N-(1-hydroxybutan-2-yl)-2-oxoacetamide
CID 108507028
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
2-(4-benzylpiperidin-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902552
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide (CID 108506967) is 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide is O=C(NCCCl)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
The InChIKey is RKKKMUJGFNZBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-8-9-18-15(20)16(21)19-10-6-14(7-11-19)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide?
2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide has a molecular weight of 308.81 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide is sourced from PubChem (CID 108506967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).