1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone

C14H20N2O2 — CID 142928985

IUPAC1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone
SMILESCOC1=CCC=C(N2CCN(C(C)=O)CC2)C=C1
InChIInChI=1S/C14H20N2O2/c1-12(17)15-8-10-16(11-9-15)13-4-3-5-14(18-2)7-6-13/h4-7H,3,8-11H2,1-2H3
InChIKeyUINPDPUIUVCSQX-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds2

About 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone

1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone (PubChem CID 142928985) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone
PubChem CID142928985
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone
SMILESCOC1=CCC=C(N2CCN(C(C)=O)CC2)C=C1
InChIInChI=1S/C14H20N2O2/c1-12(17)15-8-10-16(11-9-15)13-4-3-5-14(18-2)7-6-13/h4-7H,3,8-11H2,1-2H3
InChIKeyUINPDPUIUVCSQX-UHFFFAOYSA-N
XLogP1.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-Methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
CID 68211187
1-[4-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123284533
1-[4-(4-Methoxypenta-2,4-dien-2-yl)piperazin-1-yl]ethanone
CID 123409071
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)-4-methylpiperazine
CID 141952227
N-[2-[[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 142161971
2-Chloro-1-[4-(4-chloro-3-methoxycyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
CID 143061577
1-[4-[(3Z,5Z)-5,6-dimethoxy-2-methylidenehepta-3,5-dienyl]piperazin-1-yl]propan-1-one
CID 143176103
1-[4-(4-Amino-4-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
CID 150739677
1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
CID 142506754
1-[4-[(3E,5E)-6-(dimethylamino)-5-methoxy-2-methylhexa-1,3,5-trien-3-yl]piperazin-1-yl]propan-1-one
CID 145612798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone (CID 142928985) is 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone is COC1=CCC=C(N2CCN(C(C)=O)CC2)C=C1.
What is the InChIKey of 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone?
The InChIKey is UINPDPUIUVCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-12(17)15-8-10-16(11-9-15)13-4-3-5-14(18-2)7-6-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone?
1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone has a molecular weight of 248.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methoxycyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 142928985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).