3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

C26H33ClN4O4 — CID 58577234

About 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (PubChem CID 58577234) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
• PubChem CID: 58577234
• Molecular Formula: C26H33ClN4O4
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
• SMILES: COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H33ClN4O4/c1-35-25-18-23(6-7-24(25)31(33)34)28-22-10-16-30(17-11-22)26(32)12-15-29-13-8-20(9-14-29)19-2-4-21(27)5-3-19/h2-7,18,20,22,28H,8-17H2,1H3
• InChIKey: YLJBIUSHJVSALM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (CID 58577234) is 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-].

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

The InChIKey is YLJBIUSHJVSALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-35-25-18-23(6-7-24(25)31(33)34)28-22-10-16-30(17-11-22)26(32)12-15-29-13-8-20(9-14-29)19-2-4-21(27)5-3-19/h2-7,18,20,22,28H,8-17H2,1H3.

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

3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 501.03 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).