bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C37H46N6O6 — CID 70435895

About bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70435895) has the molecular formula C37H46N6O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70435895
• Molecular Formula: C37H46N6O6
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.35
• IUPAC Name: bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCNCCNc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCNCCNc2ccccc2)=C(C)N1
• InChI: InChI=1S/C37H46N6O6/c1-27-33(36(44)48-24-10-18-38-20-22-40-30-13-5-3-6-14-30)35(29-12-9-17-32(26-29)43(46)47)34(28(2)42-27)37(45)49-25-11-19-39-21-23-41-31-15-7-4-8-16-31/h3-9,12-17,26,35,38-42H,10-11,18-25H2,1-2H3
• InChIKey: OBBMYARROVVZFT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 155.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70435895) is bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCNCCNc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCNCCNc2ccccc2)=C(C)N1.

What is the InChIKey of bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OBBMYARROVVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O6/c1-27-33(36(44)48-24-10-18-38-20-22-40-30-13-5-3-6-14-30)35(29-12-9-17-32(26-29)43(46)47)34(28(2)42-27)37(45)49-25-11-19-39-21-23-41-31-15-7-4-8-16-31/h3-9,12-17,26,35,38-42H,10-11,18-25H2,1-2H3.

What are the key properties of bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 670.81 g/mol, XLogP of 5.10, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70435895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).