1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one

C33H40N4O5 — CID 58576327

About 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one

1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (PubChem CID 58576327) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
• PubChem CID: 58576327
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
• SMILES: CCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C33H40N4O5/c1-2-41-32-24-28(10-13-31(32)37(39)40)34-27-16-22-36(23-17-27)33(38)18-21-35-19-14-26(15-20-35)25-8-11-30(12-9-25)42-29-6-4-3-5-7-29/h3-13,24,26-27,34H,2,14-23H2,1H3
• InChIKey: KTTLNQQPBCPKKE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.46
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 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (CID 58576327) is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is CCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?

The InChIKey is KTTLNQQPBCPKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-2-41-32-24-28(10-13-31(32)37(39)40)34-27-16-22-36(23-17-27)33(38)18-21-35-19-14-26(15-20-35)25-8-11-30(12-9-25)42-29-6-4-3-5-7-29/h3-13,24,26-27,34H,2,14-23H2,1H3.

What are the key properties of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?

1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 572.71 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).