(4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone

C14H18N2O2 — CID 129045823

IUPAC(4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone
SMILESCCN1CCN(C(=O)c2c(C)c3ccc2o3)CC1
InChIInChI=1S/C14H18N2O2/c1-3-15-6-8-16(9-7-15)14(17)13-10(2)11-4-5-12(13)18-11/h4-5H,3,6-9H2,1-2H3
InChIKeyBLNVEGLIFMNXDV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.96
Rot. Bonds2

About (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone

(4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone (PubChem CID 129045823) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone
PubChem CID129045823
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone
SMILESCCN1CCN(C(=O)c2c(C)c3ccc2o3)CC1
InChIInChI=1S/C14H18N2O2/c1-3-15-6-8-16(9-7-15)14(17)13-10(2)11-4-5-12(13)18-11/h4-5H,3,6-9H2,1-2H3
InChIKeyBLNVEGLIFMNXDV-UHFFFAOYSA-N
XLogP1.96
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone (CID 129045823) is (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone is CCN1CCN(C(=O)c2c(C)c3ccc2o3)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone?
The InChIKey is BLNVEGLIFMNXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-15-6-8-16(9-7-15)14(17)13-10(2)11-4-5-12(13)18-11/h4-5H,3,6-9H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone?
(4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-(3-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)methanone is sourced from PubChem (CID 129045823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).