3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

C23H34N2O2 — CID 86273618

IUPAC3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESCC(C)c1ccccc1N1CCN(CCC2CC3(CCCC3)C(=O)O2)CC1
InChIInChI=1S/C23H34N2O2/c1-18(2)20-7-3-4-8-21(20)25-15-13-24(14-16-25)12-9-19-17-23(22(26)27-19)10-5-6-11-23/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
InChIKeyBFJKTVORYLJWSE-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.20
Rot. Bonds5

About 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (PubChem CID 86273618) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
PubChem CID86273618
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESCC(C)c1ccccc1N1CCN(CCC2CC3(CCCC3)C(=O)O2)CC1
InChIInChI=1S/C23H34N2O2/c1-18(2)20-7-3-4-8-21(20)25-15-13-24(14-16-25)12-9-19-17-23(22(26)27-19)10-5-6-11-23/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
InChIKeyBFJKTVORYLJWSE-UHFFFAOYSA-N
XLogP4.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (CID 86273618) is 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is CC(C)c1ccccc1N1CCN(CCC2CC3(CCCC3)C(=O)O2)CC1.
What is the InChIKey of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is BFJKTVORYLJWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-18(2)20-7-3-4-8-21(20)25-15-13-24(14-16-25)12-9-19-17-23(22(26)27-19)10-5-6-11-23/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3.
What are the key properties of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 370.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 86273618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).