(3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone

C13H18N2O2 — CID 88850353

IUPAC(3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone
SMILESCCOC1=CC(=C=O)C(N2CCNCC2)C=C1
InChIInChI=1S/C13H18N2O2/c1-2-17-12-3-4-13(11(9-12)10-16)15-7-5-14-6-8-15/h3-4,9,13-14H,2,5-8H2,1H3
InChIKeyXHAYXCBJKFMJJD-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.51
Rot. Bonds3

About (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone

(3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone (PubChem CID 88850353) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone.

Molecular Properties

Compound Name(3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone
PubChem CID88850353
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone
SMILESCCOC1=CC(=C=O)C(N2CCNCC2)C=C1
InChIInChI=1S/C13H18N2O2/c1-2-17-12-3-4-13(11(9-12)10-16)15-7-5-14-6-8-15/h3-4,9,13-14H,2,5-8H2,1H3
InChIKeyXHAYXCBJKFMJJD-UHFFFAOYSA-N
XLogP0.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone?
The IUPAC name of (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone (CID 88850353) is (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone.
What is the SMILES notation for (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone?
The canonical SMILES for (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone is CCOC1=CC(=C=O)C(N2CCNCC2)C=C1.
What is the InChIKey of (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone?
The InChIKey is XHAYXCBJKFMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-12-3-4-13(11(9-12)10-16)15-7-5-14-6-8-15/h3-4,9,13-14H,2,5-8H2,1H3.
What are the key properties of (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone?
(3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone has a molecular weight of 234.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene)methanone is sourced from PubChem (CID 88850353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).