N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide

• ChemBase ID: 189877
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C1(c2c(Oc3c1cccc3)cccc2)C(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)C1c2ccccc2Oc2c1cccc2)C
• InChI: InChI=1S/C19H22N2O2/c1-21(2)13-7-12-20-19(22)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18/h3-6,8-11,18H,7,12-13H2,1-2H3,(H,20,22)
• InChIKey: GNJCLTNKSQPVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide

Database IDs

• PubChem SID: 164245787
• PubChem CID: 1795883

CALCULATED PROPERTIES

• Acid pKa: 15.362891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0136888
• LogD (pH = 7.4): 0.41751006
• Log P: 2.3101635
• Molar Refractivity: 91.8213 cm^3
• Polarizability: 35.553497 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds