N-[3-(dimethylamino)propyl]-N-[(2,2-dimethyloxan-4-yl)methyl]furan-2-carboxamide

• ChemBase ID: 202534
• Molecular Formular: C18H30N2O3
• Molecular Mass: 322.4424
• Monoisotopic Mass: 322.22564283
• SMILES: C(=O)(N(CC1CC(OCC1)(C)C)CCCN(C)C)c1occc1
• Canonical SMILES: CN(CCCN(C(=O)c1ccco1)CC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H30N2O3/c1-18(2)13-15(8-12-23-18)14-20(10-6-9-19(3)4)17(21)16-7-5-11-22-16/h5,7,11,15H,6,8-10,12-14H2,1-4H3
• InChIKey: FRBNYQPMSBVKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N-[(2,2-dimethyloxan-4-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N-[(2,2-dimethyloxan-4-yl)methyl]furan-2-carboxamide

Database IDs

• PubChem SID: 164258444
• PubChem CID: 3766478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.794692
• LogD (pH = 7.4): -0.3632454
• Log P: 1.5290277
• Molar Refractivity: 92.5557 cm^3
• Polarizability: 35.46625 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds