1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone

C14H25N3O2 — CID 135295310

IUPAC1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone
SMILESC=C/C(=C\CNC)CN1CCN(C(=O)COC)CC1
InChIInChI=1S/C14H25N3O2/c1-4-13(5-6-15-2)11-16-7-9-17(10-8-16)14(18)12-19-3/h4-5,15H,1,6-12H2,2-3H3/b13-5+
InChIKeyFNBCNJFLGDQHGP-WLRTZDKTSA-N
MW267.37 g/mol
LogP0.11
Rot. Bonds7

About 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone

1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 135295310) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID135295310
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone
SMILESC=C/C(=C\CNC)CN1CCN(C(=O)COC)CC1
InChIInChI=1S/C14H25N3O2/c1-4-13(5-6-15-2)11-16-7-9-17(10-8-16)14(18)12-19-3/h4-5,15H,1,6-12H2,2-3H3/b13-5+
InChIKeyFNBCNJFLGDQHGP-WLRTZDKTSA-N
XLogP0.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone (CID 135295310) is 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone is C=C/C(=C\CNC)CN1CCN(C(=O)COC)CC1.
What is the InChIKey of 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is FNBCNJFLGDQHGP-WLRTZDKTSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-13(5-6-15-2)11-16-7-9-17(10-8-16)14(18)12-19-3/h4-5,15H,1,6-12H2,2-3H3/b13-5+.
What are the key properties of 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 267.37 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-ethenyl-4-(methylamino)but-2-enyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 135295310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).