2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

C20H24N2O3 — CID 15592159

IUPAC2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1cccc(C(O)CN2CCN(c3cccccc3=O)CC2)c1
InChIInChI=1S/C20H24N2O3/c1-25-17-7-5-6-16(14-17)20(24)15-21-10-12-22(13-11-21)18-8-3-2-4-9-19(18)23/h2-9,14,20,24H,10-13,15H2,1H3
InChIKeyNGGVYNMPHXVCSG-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 15592159) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID15592159
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1cccc(C(O)CN2CCN(c3cccccc3=O)CC2)c1
InChIInChI=1S/C20H24N2O3/c1-25-17-7-5-6-16(14-17)20(24)15-21-10-12-22(13-11-21)18-8-3-2-4-9-19(18)23/h2-9,14,20,24H,10-13,15H2,1H3
InChIKeyNGGVYNMPHXVCSG-UHFFFAOYSA-N
XLogP1.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

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(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (CID 15592159) is 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is COc1cccc(C(O)CN2CCN(c3cccccc3=O)CC2)c1.
What is the InChIKey of 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is NGGVYNMPHXVCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-17-7-5-6-16(14-17)20(24)15-21-10-12-22(13-11-21)18-8-3-2-4-9-19(18)23/h2-9,14,20,24H,10-13,15H2,1H3.
What are the key properties of 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 340.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15592159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).