3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane

C33H51N5O4 — CID 158539357

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane (PubChem CID 158539357) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
• PubChem CID: 158539357
• Molecular Formula: C33H51N5O4
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.39
• IUPAC Name: 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
• SMILES: C.CC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H47N5O4.CH4/c1-24(2)23-41-30-22-27(8-11-29(30)37(39)40)33-26-12-16-36(17-13-26)31(38)14-15-34-18-20-35(21-19-34)28-9-6-25(7-10-28)32(3,4)5;/h6-11,22,24,26,33H,12-21,23H2,1-5H3;1H4
• InChIKey: HOIFJQDJTYFVFT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane (CID 158539357) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane.

What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane is C.CC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

The InChIKey is HOIFJQDJTYFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O4.CH4/c1-24(2)23-41-30-22-27(8-11-29(30)37(39)40)33-26-12-16-36(17-13-26)31(38)14-15-34-18-20-35(21-19-34)28-9-6-25(7-10-28)32(3,4)5;/h6-11,22,24,26,33H,12-21,23H2,1-5H3;1H4.

What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane has a molecular weight of 581.80 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane is sourced from PubChem (CID 158539357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).