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

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 Å²
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'}

Related Compounds

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).