3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide

C12H19N3O3 — CID 108941177

IUPAC3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H19N3O3/c1-3-4-13-11(17)9-12(18)15-7-5-14(6-8-15)10(2)16/h3H,1,4-9H2,2H3,(H,13,17)
InChIKeyDHDKELHDTHFZAT-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.63
Rot. Bonds4

About 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide

3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide (PubChem CID 108941177) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
PubChem CID108941177
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H19N3O3/c1-3-4-13-11(17)9-12(18)15-7-5-14(6-8-15)10(2)16/h3H,1,4-9H2,2H3,(H,13,17)
InChIKeyDHDKELHDTHFZAT-UHFFFAOYSA-N
XLogP-0.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide (CID 108941177) is 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide is C=CCNC(=O)CC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
The InChIKey is DHDKELHDTHFZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-13-11(17)9-12(18)15-7-5-14(6-8-15)10(2)16/h3H,1,4-9H2,2H3,(H,13,17).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide has a molecular weight of 253.30 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide is sourced from PubChem (CID 108941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).