2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate

C26H34N4O7 — CID 87417411

About 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate

2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate (PubChem CID 87417411) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate
• PubChem CID: 87417411
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate
• SMILES: CCCCOC(C=O)N1CCN(c2cccc(Nc3ccc(C(=O)OCCOC)cc3[N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C26H34N4O7/c1-3-4-14-36-25(19-31)29-12-10-28(11-13-29)22-7-5-6-21(18-22)27-23-9-8-20(17-24(23)30(33)34)26(32)37-16-15-35-2/h5-9,17-19,25,27H,3-4,10-16H2,1-2H3
• InChIKey: QIGAKCKZBMYHPU-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 123.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate?

The IUPAC name of 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate (CID 87417411) is 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate.

What is the SMILES notation for 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate?

The canonical SMILES for 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate is CCCCOC(C=O)N1CCN(c2cccc(Nc3ccc(C(=O)OCCOC)cc3[N+](=O)[O-])c2)CC1.

What is the InChIKey of 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate?

The InChIKey is QIGAKCKZBMYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-3-4-14-36-25(19-31)29-12-10-28(11-13-29)22-7-5-6-21(18-22)27-23-9-8-20(17-24(23)30(33)34)26(32)37-16-15-35-2/h5-9,17-19,25,27H,3-4,10-16H2,1-2H3.

What are the key properties of 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate?

2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate has a molecular weight of 514.58 g/mol, XLogP of 3.61, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate is sourced from PubChem (CID 87417411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).