3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one

C20H22N2O2 — CID 24792643

IUPAC3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one
SMILESCN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C20H22N2O2/c1-22-12-4-5-15(22)10-11-21-14-8-9-17-19(13-14)24-18-7-3-2-6-16(18)20(17)23/h2-3,6-9,13,15,21H,4-5,10-12H2,1H3
InChIKeyHDPRCSYTSRPGLU-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.84
Rot. Bonds4

About 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one

3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one (PubChem CID 24792643) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one.

Molecular Properties

Compound Name3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one
PubChem CID24792643
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one
SMILESCN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C20H22N2O2/c1-22-12-4-5-15(22)10-11-21-14-8-9-17-19(13-14)24-18-7-3-2-6-16(18)20(17)23/h2-3,6-9,13,15,21H,4-5,10-12H2,1H3
InChIKeyHDPRCSYTSRPGLU-UHFFFAOYSA-N
XLogP3.84
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one?
The IUPAC name of 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one (CID 24792643) is 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one.
What is the SMILES notation for 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one?
The canonical SMILES for 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one is CN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one?
The InChIKey is HDPRCSYTSRPGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-22-12-4-5-15(22)10-11-21-14-8-9-17-19(13-14)24-18-7-3-2-6-16(18)20(17)23/h2-3,6-9,13,15,21H,4-5,10-12H2,1H3.
What are the key properties of 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one?
3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one has a molecular weight of 322.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrrolidin-2-yl)ethylamino]xanthen-9-one is sourced from PubChem (CID 24792643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).