1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone

C13H20N2O2 — CID 123284533

IUPAC1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
SMILESC=CC(=CC(=C)OC)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H20N2O2/c1-5-13(10-11(2)17-4)15-8-6-14(7-9-15)12(3)16/h5,10H,1-2,6-9H2,3-4H3
InChIKeyDVDHWAMXHMPXGJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.38
Rot. Bonds4

About 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone

1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone (PubChem CID 123284533) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
PubChem CID123284533
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
SMILESC=CC(=CC(=C)OC)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H20N2O2/c1-5-13(10-11(2)17-4)15-8-6-14(7-9-15)12(3)16/h5,10H,1-2,6-9H2,3-4H3
InChIKeyDVDHWAMXHMPXGJ-UHFFFAOYSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(2E,4Z)-1-fluoro-6-propan-2-yloxyhexa-2,4-dien-3-yl]piperazine-1-carbaldehyde
CID 143532137
1-[4-(4-Methoxypenta-2,4-dien-2-yl)piperazin-1-yl]ethanone
CID 123409071
1-[4-(5-Ethoxyhexa-2,4-dien-3-yl)piperazin-1-yl]ethanone
CID 124004689
1-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 142128693
N-[2-[[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 142161971
ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
CID 142506753
1-[4-(5-Methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone
CID 142928985
ethane;N-[(2E)-4-[(3Z)-penta-1,3-dien-2-yl]oxypenta-2,4-dien-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 143364801
ethane;N-[2-[[(3E)-3-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 144090088
ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide
CID 171647225
1-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2,4-dimethylpiperazine
CID 142106543
1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
CID 142506754

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone (CID 123284533) is 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone is C=CC(=CC(=C)OC)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
The InChIKey is DVDHWAMXHMPXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-13(10-11(2)17-4)15-8-6-14(7-9-15)12(3)16/h5,10H,1-2,6-9H2,3-4H3.
What are the key properties of 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123284533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).