N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide

C12H21ClN2O2 — CID 96887291

IUPACN-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@@H]1CCCCN1C(=O)CCl)C(C)=O
InChIInChI=1S/C12H21ClN2O2/c1-3-14(10(2)16)9-11-6-4-5-7-15(11)12(17)8-13/h11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeySQZIJROAGDWPTH-NSHDSACASA-N
MW260.76 g/mol
LogP1.47
Rot. Bonds4

About N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide

N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide (PubChem CID 96887291) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide
PubChem CID96887291
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC NameN-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@@H]1CCCCN1C(=O)CCl)C(C)=O
InChIInChI=1S/C12H21ClN2O2/c1-3-14(10(2)16)9-11-6-4-5-7-15(11)12(17)8-13/h11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeySQZIJROAGDWPTH-NSHDSACASA-N
XLogP1.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-chloro-1-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 66567928
N-ethyl-N-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]acetamide
CID 66567339
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
N-[2-[1-(2-chloroacetyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 54875968
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide?
The IUPAC name of N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide (CID 96887291) is N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide.
What is the SMILES notation for N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide?
The canonical SMILES for N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide is CCN(C[C@@H]1CCCCN1C(=O)CCl)C(C)=O.
What is the InChIKey of N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide?
The InChIKey is SQZIJROAGDWPTH-NSHDSACASA-N. The full InChI is InChI=1S/C12H21ClN2O2/c1-3-14(10(2)16)9-11-6-4-5-7-15(11)12(17)8-13/h11H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide?
N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide has a molecular weight of 260.76 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide is sourced from PubChem (CID 96887291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).