2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one

C14H22N2O — CID 3021247

IUPAC2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one
SMILESO=C1C2=C(CCCC2)CC1CN1CCNCC1
InChIInChI=1S/C14H22N2O/c17-14-12(10-16-7-5-15-6-8-16)9-11-3-1-2-4-13(11)14/h12,15H,1-10H2
InChIKeyCXHLKLNBHBWMMR-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.35
Rot. Bonds2

About 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one

2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 3021247) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID3021247
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one
SMILESO=C1C2=C(CCCC2)CC1CN1CCNCC1
InChIInChI=1S/C14H22N2O/c17-14-12(10-16-7-5-15-6-8-16)9-11-3-1-2-4-13(11)14/h12,15H,1-10H2
InChIKeyCXHLKLNBHBWMMR-UHFFFAOYSA-N
XLogP1.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one (CID 3021247) is 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one is O=C1C2=C(CCCC2)CC1CN1CCNCC1.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is CXHLKLNBHBWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c17-14-12(10-16-7-5-15-6-8-16)9-11-3-1-2-4-13(11)14/h12,15H,1-10H2.
What are the key properties of 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one?
2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 234.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 3021247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).