3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane

C29H42N4O7 — CID 161429343

About 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane

3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane (PubChem CID 161429343) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane
• PubChem CID: 161429343
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane
• SMILES: C.CCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OC)c(OC)c4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H38N4O7.CH4/c1-4-38-26-20-23(6-7-24(26)32(34)35)39-22-9-13-31(14-10-22)28(33)11-12-29-15-17-30(18-16-29)21-5-8-25(36-2)27(19-21)37-3;/h5-8,19-20,22H,4,9-18H2,1-3H3;1H4
• InChIKey: VXUNAAVQWHAUHV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 106.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane?

The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane (CID 161429343) is 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane.

What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane?

The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane is C.CCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OC)c(OC)c4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane?

The InChIKey is VXUNAAVQWHAUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7.CH4/c1-4-38-26-20-23(6-7-24(26)32(34)35)39-22-9-13-31(14-10-22)28(33)11-12-29-15-17-30(18-16-29)21-5-8-25(36-2)27(19-21)37-3;/h5-8,19-20,22H,4,9-18H2,1-3H3;1H4.

What are the key properties of 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane?

3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane has a molecular weight of 558.68 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane is sourced from PubChem (CID 161429343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).