(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide

C12H19N3O2 — CID 129266112

IUPAC(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESC=C1CN(C/C=C/C(=O)NC(C)C)CC(=O)N1
InChIInChI=1S/C12H19N3O2/c1-9(2)13-11(16)5-4-6-15-7-10(3)14-12(17)8-15/h4-5,9H,3,6-8H2,1-2H3,(H,13,16)(H,14,17)/b5-4+
InChIKeyNXRVMHFAERLSSP-SNAWJCMRSA-N
MW237.30 g/mol
LogP0.01
Rot. Bonds4

About (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 129266112) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
PubChem CID129266112
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESC=C1CN(C/C=C/C(=O)NC(C)C)CC(=O)N1
InChIInChI=1S/C12H19N3O2/c1-9(2)13-11(16)5-4-6-15-7-10(3)14-12(17)8-15/h4-5,9H,3,6-8H2,1-2H3,(H,13,16)(H,14,17)/b5-4+
InChIKeyNXRVMHFAERLSSP-SNAWJCMRSA-N
XLogP0.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
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)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide (CID 129266112) is (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide is C=C1CN(C/C=C/C(=O)NC(C)C)CC(=O)N1.
What is the InChIKey of (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is NXRVMHFAERLSSP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)13-11(16)5-4-6-15-7-10(3)14-12(17)8-15/h4-5,9H,3,6-8H2,1-2H3,(H,13,16)(H,14,17)/b5-4+.
What are the key properties of (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 237.30 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylidene-5-oxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 129266112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).