3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide

C11H16ClN3O2 — CID 108563263

IUPAC3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide
SMILESN#CCC(=O)N1CCC(NC(=O)CCCl)CC1
InChIInChI=1S/C11H16ClN3O2/c12-5-1-10(16)14-9-3-7-15(8-4-9)11(17)2-6-13/h9H,1-5,7-8H2,(H,14,16)
InChIKeyNWHCSOUNRNGMCD-UHFFFAOYSA-N
MW257.72 g/mol
LogP0.64
Rot. Bonds4

About 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide

3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide (PubChem CID 108563263) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide
PubChem CID108563263
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide
SMILESN#CCC(=O)N1CCC(NC(=O)CCCl)CC1
InChIInChI=1S/C11H16ClN3O2/c12-5-1-10(16)14-9-3-7-15(8-4-9)11(17)2-6-13/h9H,1-5,7-8H2,(H,14,16)
InChIKeyNWHCSOUNRNGMCD-UHFFFAOYSA-N
XLogP0.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-cyanoacetyl)piperidin-4-yl]cyclopentanecarboxamide
CID 108922380
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-methoxypropanamide
CID 108562169
[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
CID 118077504
(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-cyclopropylbut-2-enamide
CID 108922448
4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
CID 108553546
N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556445
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-2-cyanoacetamide
CID 108922333
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
3-chloro-N-cycloheptylpropanamide
CID 5152151
2-cyano-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108922373
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
N-[1-(2-cyanoacetyl)piperidin-4-yl]-2-(2-ethylphenoxy)acetamide
CID 108557028

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide?
The IUPAC name of 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide (CID 108563263) is 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide?
The canonical SMILES for 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide is N#CCC(=O)N1CCC(NC(=O)CCCl)CC1.
What is the InChIKey of 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide?
The InChIKey is NWHCSOUNRNGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c12-5-1-10(16)14-9-3-7-15(8-4-9)11(17)2-6-13/h9H,1-5,7-8H2,(H,14,16).
What are the key properties of 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide?
3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide has a molecular weight of 257.72 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 108563263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).