[4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate

C27H34N6O6 — CID 10816229

About [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate

[4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 10816229) has the molecular formula C27H34N6O6 and a molecular weight of 538.61 g/mol. Its IUPAC name is [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate
• PubChem CID: 10816229
• Molecular Formula: C27H34N6O6
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.25
• IUPAC Name: [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate
• SMILES: CCN(CC)C(=O)CN1CCN(C(=O)COC(=O)c2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)CC1
• InChI: InChI=1S/C27H34N6O6/c1-3-32(4-2)23(34)17-31-13-15-33(16-14-31)24(35)18-38-25(36)19-7-11-22(12-8-19)39-26(37)20-5-9-21(10-6-20)30-27(28)29/h5-12H,3-4,13-18H2,1-2H3,(H4,28,29,30)
• InChIKey: IRHWNXGALLKAPH-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 160.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate?

The IUPAC name of [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate (CID 10816229) is [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate.

What is the SMILES notation for [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate?

The canonical SMILES for [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate is CCN(CC)C(=O)CN1CCN(C(=O)COC(=O)c2ccc(OC(=O)c3ccc(N=C(N)N)cc3)cc2)CC1.

What is the InChIKey of [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate?

The InChIKey is IRHWNXGALLKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6/c1-3-32(4-2)23(34)17-31-13-15-33(16-14-31)24(35)18-38-25(36)19-7-11-22(12-8-19)39-26(37)20-5-9-21(10-6-20)30-27(28)29/h5-12H,3-4,13-18H2,1-2H3,(H4,28,29,30).

What are the key properties of [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate?

[4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 538.61 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]carbonylphenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 10816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).