2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

C15H22N2O2 — CID 15592106

IUPAC2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESCCOCCN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C15H22N2O2/c1-2-19-13-12-16-8-10-17(11-9-16)14-6-4-3-5-7-15(14)18/h3-7H,2,8-13H2,1H3
InChIKeyDVRLFSKXZVLMPW-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.21
Rot. Bonds5

About 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 15592106) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID15592106
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESCCOCCN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C15H22N2O2/c1-2-19-13-12-16-8-10-17(11-9-16)14-6-4-3-5-7-15(14)18/h3-7H,2,8-13H2,1H3
InChIKeyDVRLFSKXZVLMPW-UHFFFAOYSA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (CID 15592106) is 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is CCOCCN1CCN(c2cccccc2=O)CC1.
What is the InChIKey of 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is DVRLFSKXZVLMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-19-13-12-16-8-10-17(11-9-16)14-6-4-3-5-7-15(14)18/h3-7H,2,8-13H2,1H3.
What are the key properties of 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethyl)piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15592106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).