(E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide

C12H19N3O3 — CID 59838968

IUPAC(E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide
SMILESCCC(=O)N1CCN(C(=O)/C=C/C(=O)NC)CC1
InChIInChI=1S/C12H19N3O3/c1-3-11(17)14-6-8-15(9-7-14)12(18)5-4-10(16)13-2/h4-5H,3,6-9H2,1-2H3,(H,13,16)/b5-4+
InChIKeyGABDOGHOXNWBCL-SNAWJCMRSA-N
MW253.30 g/mol
LogP-0.63
Rot. Bonds3

About (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide

(E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide (PubChem CID 59838968) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide
PubChem CID59838968
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide
SMILESCCC(=O)N1CCN(C(=O)/C=C/C(=O)NC)CC1
InChIInChI=1S/C12H19N3O3/c1-3-11(17)14-6-8-15(9-7-14)12(18)5-4-10(16)13-2/h4-5H,3,6-9H2,1-2H3,(H,13,16)/b5-4+
InChIKeyGABDOGHOXNWBCL-SNAWJCMRSA-N
XLogP-0.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide (CID 59838968) is (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide is CCC(=O)N1CCN(C(=O)/C=C/C(=O)NC)CC1.
What is the InChIKey of (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide?
The InChIKey is GABDOGHOXNWBCL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-11(17)14-6-8-15(9-7-14)12(18)5-4-10(16)13-2/h4-5H,3,6-9H2,1-2H3,(H,13,16)/b5-4+.
What are the key properties of (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide?
(E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide has a molecular weight of 253.30 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-oxo-4-(4-propanoylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 59838968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).