7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone

C17H24N2O — CID 66394405

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)C2Cc3ccccc32)C(CC)CN1
InChIInChI=1S/C17H24N2O/c1-3-13-11-19(14(4-2)10-18-13)17(20)16-9-12-7-5-6-8-15(12)16/h5-8,13-14,16,18H,3-4,9-11H2,1-2H3
InChIKeyHLIMOZXRWZPLAH-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.32
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone (PubChem CID 66394405) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone
PubChem CID66394405
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)C2Cc3ccccc32)C(CC)CN1
InChIInChI=1S/C17H24N2O/c1-3-13-11-19(14(4-2)10-18-13)17(20)16-9-12-7-5-6-8-15(12)16/h5-8,13-14,16,18H,3-4,9-11H2,1-2H3
InChIKeyHLIMOZXRWZPLAH-UHFFFAOYSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone (CID 66394405) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone is CCC1CN(C(=O)C2Cc3ccccc32)C(CC)CN1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone?
The InChIKey is HLIMOZXRWZPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-13-11-19(14(4-2)10-18-13)17(20)16-9-12-7-5-6-8-15(12)16/h5-8,13-14,16,18H,3-4,9-11H2,1-2H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone has a molecular weight of 272.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-diethylpiperazin-1-yl)methanone is sourced from PubChem (CID 66394405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).