3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide

C₃₉H₅₃IN₉O₆- — CID 159564613

About 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide

3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide (PubChem CID 159564613) has the molecular formula C₃₉H₅₃IN₉O₆- and a molecular weight of 870.81 g/mol. Its IUPAC name is 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide.

Molecular Properties

• Compound Name: 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide
• PubChem CID: 159564613
• Molecular Formula: C₃₉H₅₃IN₉O₆-
• Molecular Weight: 870.81 g/mol
• Exact Mass: 870.32
• IUPAC Name: 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide
• SMILES: C.CCn1c(=O)oc2c(N3CCN(C)CC3)cccc21.CCn1c(=O)oc2c(N3CCNCC3)cccc21.O=c1[nH]c2cccc(N3CCNCC3)c2o1.[I-]
• InChI: InChI=1S/C14H19N3O2.C13H17N3O2.C11H13N3O2.CH4.HI/c1-3-17-12-6-4-5-11(13(12)19-14(17)18)16-9-7-15(2)8-10-16;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;15-11-13-8-2-1-3-9(10(8)16-11)14-6-4-12-5-7-14;;/h4-6H,3,7-10H2,1-2H3;3-5,14H,2,6-9H2,1H3;1-3,12H,4-7H2,(H,13,15);1H4;1H/p-1
• InChIKey: KPZLGFHODHMJPH-UHFFFAOYSA-M
• XLogP: 0.56
• TPSA: 153.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.81
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide?

The IUPAC name of 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide (CID 159564613) is 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide.

What is the SMILES notation for 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide?

The canonical SMILES for 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide is C.CCn1c(=O)oc2c(N3CCN(C)CC3)cccc21.CCn1c(=O)oc2c(N3CCNCC3)cccc21.O=c1[nH]c2cccc(N3CCNCC3)c2o1.[I-].

What is the InChIKey of 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide?

The InChIKey is KPZLGFHODHMJPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O2.C13H17N3O2.C11H13N3O2.CH4.HI/c1-3-17-12-6-4-5-11(13(12)19-14(17)18)16-9-7-15(2)8-10-16;1-2-16-11-5-3-4-10(12(11)18-13(16)17)15-8-6-14-7-9-15;15-11-13-8-2-1-3-9(10(8)16-11)14-6-4-12-5-7-14;;/h4-6H,3,7-10H2,1-2H3;3-5,14H,2,6-9H2,1H3;1-3,12H,4-7H2,(H,13,15);1H4;1H/p-1.

What are the key properties of 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide?

3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide has a molecular weight of 870.81 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide is sourced from PubChem (CID 159564613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159564613 — identifiers, structure, computed properties (public domain)

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