(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C30H33N3O4 — CID 6081278

About (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 6081278) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
• PubChem CID: 6081278
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
• SMILES: COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3c(C)cc(C)cc3C)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C30H33N3O4/c1-20-17-21(2)30(22(3)18-20)31-29(34)12-10-23-9-11-26(27(19-23)33(35)36)32-15-13-24(14-16-32)25-7-5-6-8-28(25)37-4/h5-12,17-19,24H,13-16H2,1-4H3,(H,31,34)/b12-10+
• InChIKey: KBQONRRZESEZJF-ZRDIBKRKSA-N
• XLogP: 6.56
• TPSA: 84.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 6081278) is (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3c(C)cc(C)cc3C)cc2[N+](=O)[O-])CC1.

What is the InChIKey of (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

The InChIKey is KBQONRRZESEZJF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-20-17-21(2)30(22(3)18-20)31-29(34)12-10-23-9-11-26(27(19-23)33(35)36)32-15-13-24(14-16-32)25-7-5-6-8-28(25)37-4/h5-12,17-19,24H,13-16H2,1-4H3,(H,31,34)/b12-10+.

What are the key properties of (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?

(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 499.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6081278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).