2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate

C25H27F2N3O6 — CID 70384040

About 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate

2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate (PubChem CID 70384040) has the molecular formula C25H27F2N3O6 and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate
• PubChem CID: 70384040
• Molecular Formula: C25H27F2N3O6
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.19
• IUPAC Name: 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate
• SMILES: CC1=C(OC(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
• InChI: InChI=1S/C25H27F2N3O6/c1-16-22(30(32)33)21(19-11-7-8-12-20(19)35-24(26)27)23(17(2)28-16)36-25(31)34-14-13-29(3)15-18-9-5-4-6-10-18/h4-12,21,24,28H,13-15H2,1-3H3
• InChIKey: XEBWLMQSSNDFAG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate?

The IUPAC name of 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate (CID 70384040) is 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate.

What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate?

The canonical SMILES for 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate is CC1=C(OC(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1.

What is the InChIKey of 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate?

The InChIKey is XEBWLMQSSNDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O6/c1-16-22(30(32)33)21(19-11-7-8-12-20(19)35-24(26)27)23(17(2)28-16)36-25(31)34-14-13-29(3)15-18-9-5-4-6-10-18/h4-12,21,24,28H,13-15H2,1-3H3.

What are the key properties of 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate?

2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate has a molecular weight of 503.50 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate is sourced from PubChem (CID 70384040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).