2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C19H31N3O2 — CID 71972346

IUPAC2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C19H31N3O2/c1-16(19(24)22-9-5-6-10-22)20-11-13-21(14-12-20)18(23)15-17-7-3-2-4-8-17/h7,16H,2-6,8-15H2,1H3
InChIKeyLQIJTEYXCAGVIH-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 71972346) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID71972346
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C19H31N3O2/c1-16(19(24)22-9-5-6-10-22)20-11-13-21(14-12-20)18(23)15-17-7-3-2-4-8-17/h7,16H,2-6,8-15H2,1H3
InChIKeyLQIJTEYXCAGVIH-UHFFFAOYSA-N
XLogP2.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 71972346) is 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)N1CCN(C(=O)CC2=CCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is LQIJTEYXCAGVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-16(19(24)22-9-5-6-10-22)20-11-13-21(14-12-20)18(23)15-17-7-3-2-4-8-17/h7,16H,2-6,8-15H2,1H3.
What are the key properties of 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 333.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclohexen-1-yl)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 71972346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).