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

C11H17N3O3 — CID 108941176

IUPAC3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C11H17N3O3/c1-2-3-12-10(16)8-11(17)14-6-4-13(9-15)5-7-14/h2,9H,1,3-8H2,(H,12,16)
InChIKeyKRYVXJICYGJTTC-UHFFFAOYSA-N
MW239.27 g/mol
LogP-1.02
Rot. Bonds5

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

3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide (PubChem CID 108941176) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
PubChem CID108941176
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C11H17N3O3/c1-2-3-12-10(16)8-11(17)14-6-4-13(9-15)5-7-14/h2,9H,1,3-8H2,(H,12,16)
InChIKeyKRYVXJICYGJTTC-UHFFFAOYSA-N
XLogP-1.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide (CID 108941176) is 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide is C=CCNC(=O)CC(=O)N1CCN(C=O)CC1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
The InChIKey is KRYVXJICYGJTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-12-10(16)8-11(17)14-6-4-13(9-15)5-7-14/h2,9H,1,3-8H2,(H,12,16).
What are the key properties of 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide?
3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide has a molecular weight of 239.27 g/mol, XLogP of -1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide is sourced from PubChem (CID 108941176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).