3-(3-piperazin-1-ylpropoxy)xanthen-9-one

C20H22N2O3 — CID 52915988

IUPAC3-(3-piperazin-1-ylpropoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCCCN3CCNCC3)ccc12
InChIInChI=1S/C20H22N2O3/c23-20-16-4-1-2-5-18(16)25-19-14-15(6-7-17(19)20)24-13-3-10-22-11-8-21-9-12-22/h1-2,4-7,14,21H,3,8-13H2
InChIKeyZXIREPCEDVNLTK-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.62
Rot. Bonds5

About 3-(3-piperazin-1-ylpropoxy)xanthen-9-one

3-(3-piperazin-1-ylpropoxy)xanthen-9-one (PubChem CID 52915988) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(3-piperazin-1-ylpropoxy)xanthen-9-one.

Molecular Properties

Compound Name3-(3-piperazin-1-ylpropoxy)xanthen-9-one
PubChem CID52915988
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(3-piperazin-1-ylpropoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCCCN3CCNCC3)ccc12
InChIInChI=1S/C20H22N2O3/c23-20-16-4-1-2-5-18(16)25-19-14-15(6-7-17(19)20)24-13-3-10-22-11-8-21-9-12-22/h1-2,4-7,14,21H,3,8-13H2
InChIKeyZXIREPCEDVNLTK-UHFFFAOYSA-N
XLogP2.62
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(3-piperazin-1-ylpropoxy)xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179
3-(3-iodopropoxy)xanthen-9-one
CID 10643472
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
1-(3-phenoxypropyl)piperazine
CID 2760351
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
2-methyl-6-(3-piperazin-1-ylpropoxy)-1,3-benzoxazole
CID 154630496
1,6-bis(2-piperidin-1-ylethoxy)xanthen-9-one
CID 54365368
6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
CID 162675540
7-(4-piperazin-1-ylbutoxy)-3-(4-propan-2-ylphenyl)chromen-4-one
CID 102303977
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372

Frequently Asked Questions

What is the IUPAC name of 3-(3-piperazin-1-ylpropoxy)xanthen-9-one?
The IUPAC name of 3-(3-piperazin-1-ylpropoxy)xanthen-9-one (CID 52915988) is 3-(3-piperazin-1-ylpropoxy)xanthen-9-one.
What is the SMILES notation for 3-(3-piperazin-1-ylpropoxy)xanthen-9-one?
The canonical SMILES for 3-(3-piperazin-1-ylpropoxy)xanthen-9-one is O=c1c2ccccc2oc2cc(OCCCN3CCNCC3)ccc12.
What is the InChIKey of 3-(3-piperazin-1-ylpropoxy)xanthen-9-one?
The InChIKey is ZXIREPCEDVNLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20-16-4-1-2-5-18(16)25-19-14-15(6-7-17(19)20)24-13-3-10-22-11-8-21-9-12-22/h1-2,4-7,14,21H,3,8-13H2.
What are the key properties of 3-(3-piperazin-1-ylpropoxy)xanthen-9-one?
3-(3-piperazin-1-ylpropoxy)xanthen-9-one has a molecular weight of 338.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperazin-1-ylpropoxy)xanthen-9-one is sourced from PubChem (CID 52915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).