1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one

C33H41N5O4 — CID 163612558

About 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one

1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 163612558) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 163612558
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one
• SMILES: C=COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(C=C)(C=C)C=C)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C33H41N5O4/c1-5-33(6-2,7-3)26-9-12-29(13-10-26)36-23-21-35(22-24-36)18-17-32(39)37-19-15-27(16-20-37)34-28-11-14-30(38(40)41)31(25-28)42-8-4/h5-14,25,27,34H,1-4,15-24H2
• InChIKey: HHEUDQKCVCYNGD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one (CID 163612558) is 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one is C=COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(C(C=C)(C=C)C=C)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is HHEUDQKCVCYNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-5-33(6-2,7-3)26-9-12-29(13-10-26)36-23-21-35(22-24-36)18-17-32(39)37-19-15-27(16-20-37)34-28-11-14-30(38(40)41)31(25-28)42-8-4/h5-14,25,27,34H,1-4,15-24H2.

What are the key properties of 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one?

1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 571.72 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethenoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(3-ethenylpenta-1,4-dien-3-yl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 163612558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).