(E)-4-(4-methylpiperazin-1-yl)but-2-enamide

C9H17N3O — CID 118024458

IUPAC(E)-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCN1CCN(C/C=C/C(N)=O)CC1
InChIInChI=1S/C9H17N3O/c1-11-5-7-12(8-6-11)4-2-3-9(10)13/h2-3H,4-8H2,1H3,(H2,10,13)/b3-2+
InChIKeyXZVNXAZXSANBCR-NSCUHMNNSA-N
MW183.25 g/mol
LogP-0.72
Rot. Bonds3

About (E)-4-(4-methylpiperazin-1-yl)but-2-enamide

(E)-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 118024458) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-4-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID118024458
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(E)-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCN1CCN(C/C=C/C(N)=O)CC1
InChIInChI=1S/C9H17N3O/c1-11-5-7-12(8-6-11)4-2-3-9(10)13/h2-3H,4-8H2,1H3,(H2,10,13)/b3-2+
InChIKeyXZVNXAZXSANBCR-NSCUHMNNSA-N
XLogP-0.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.72
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)-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 118024458) is (E)-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-4-(4-methylpiperazin-1-yl)but-2-enamide is CN1CCN(C/C=C/C(N)=O)CC1.
What is the InChIKey of (E)-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is XZVNXAZXSANBCR-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H17N3O/c1-11-5-7-12(8-6-11)4-2-3-9(10)13/h2-3H,4-8H2,1H3,(H2,10,13)/b3-2+.
What are the key properties of (E)-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 183.25 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 118024458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).