2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

C37H43N5O4 — CID 20642224

About 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 20642224) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 20642224
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
• SMILES: CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccc(C)cc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(C)N1
• InChI: InChI=1S/C37H43N5O4/c1-4-31-34(33(32(35(38)43)26(3)40-31)27-13-17-30(18-14-27)42(45)46)36(44)39-21-8-22-41-23-19-37(20-24-41,28-9-6-5-7-10-28)29-15-11-25(2)12-16-29/h5-7,9-18,33,40H,4,8,19-24H2,1-3H3,(H2,38,43)(H,39,44)
• InChIKey: ZDCNEZVYDMUHIX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (CID 20642224) is 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

What is the SMILES notation for 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?

The canonical SMILES for 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccc(C)cc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(C)N1.

What is the InChIKey of 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?

The InChIKey is ZDCNEZVYDMUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-4-31-34(33(32(35(38)43)26(3)40-31)27-13-17-30(18-14-27)42(45)46)36(44)39-21-8-22-41-23-19-37(20-24-41,28-9-6-5-7-10-28)29-15-11-25(2)12-16-29/h5-7,9-18,33,40H,4,8,19-24H2,1-3H3,(H2,38,43)(H,39,44).

What are the key properties of 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?

2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 621.78 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 20642224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).