3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

C29H41N5O4 — CID 58576248

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (PubChem CID 58576248) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
• PubChem CID: 58576248
• Molecular Formula: C29H41N5O4
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.32
• IUPAC Name: 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
• SMILES: COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H41N5O4/c1-29(2,3)22-5-8-25(9-6-22)32-19-17-31(18-20-32)14-13-28(35)33-15-11-23(12-16-33)30-24-7-10-26(34(36)37)27(21-24)38-4/h5-10,21,23,30H,11-20H2,1-4H3
• InChIKey: XQETUTXVPXLDGR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.52
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-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (CID 58576248) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is 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-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?

The InChIKey is XQETUTXVPXLDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-29(2,3)22-5-8-25(9-6-22)32-19-17-31(18-20-32)14-13-28(35)33-15-11-23(12-16-33)30-24-7-10-26(34(36)37)27(21-24)38-4/h5-10,21,23,30H,11-20H2,1-4H3.

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

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 523.68 g/mol, XLogP of 4.52, 8 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-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).