1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine

C15H24N2O3 — CID 134536852

IUPAC1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine
SMILESCOC1=C(OC)CC(OC)=C(CN2CCNCC2)C=C1
InChIInChI=1S/C15H24N2O3/c1-18-13-5-4-12(11-17-8-6-16-7-9-17)14(19-2)10-15(13)20-3/h4-5,16H,6-11H2,1-3H3
InChIKeyHAWXUDIBUFMLHY-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.26
Rot. Bonds5

About 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine

1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine (PubChem CID 134536852) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine
PubChem CID134536852
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine
SMILESCOC1=C(OC)CC(OC)=C(CN2CCNCC2)C=C1
InChIInChI=1S/C15H24N2O3/c1-18-13-5-4-12(11-17-8-6-16-7-9-17)14(19-2)10-15(13)20-3/h4-5,16H,6-11H2,1-3H3
InChIKeyHAWXUDIBUFMLHY-UHFFFAOYSA-N
XLogP1.26
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine?
The IUPAC name of 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine (CID 134536852) is 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine is COC1=C(OC)CC(OC)=C(CN2CCNCC2)C=C1.
What is the InChIKey of 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine?
The InChIKey is HAWXUDIBUFMLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-18-13-5-4-12(11-17-8-6-16-7-9-17)14(19-2)10-15(13)20-3/h4-5,16H,6-11H2,1-3H3.
What are the key properties of 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine?
1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine has a molecular weight of 280.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-trimethoxycyclohepta-1,4,6-trien-1-yl)methyl]piperazine is sourced from PubChem (CID 134536852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).