1-[4-(acridin-9-ylamino)phenoxy]propan-2-one

C22H18N2O2 — CID 10893254

IUPAC1-[4-(acridin-9-ylamino)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C22H18N2O2/c1-15(25)14-26-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13H,14H2,1H3,(H,23,24)
InChIKeyXDSKONKKLHUAOK-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.10
Rot. Bonds5

About 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one

1-[4-(acridin-9-ylamino)phenoxy]propan-2-one (PubChem CID 10893254) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(acridin-9-ylamino)phenoxy]propan-2-one
PubChem CID10893254
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name1-[4-(acridin-9-ylamino)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C22H18N2O2/c1-15(25)14-26-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13H,14H2,1H3,(H,23,24)
InChIKeyXDSKONKKLHUAOK-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one?
The IUPAC name of 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one (CID 10893254) is 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one.
What is the SMILES notation for 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one?
The canonical SMILES for 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one is CC(=O)COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one?
The InChIKey is XDSKONKKLHUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-15(25)14-26-17-12-10-16(11-13-17)23-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one?
1-[4-(acridin-9-ylamino)phenoxy]propan-2-one has a molecular weight of 342.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(acridin-9-ylamino)phenoxy]propan-2-one is sourced from PubChem (CID 10893254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).