7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one

C15H22N4O2 — CID 63611011

IUPAC7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCCC1CN(c2cc3c(cc2N)OCC(=O)N3)CCN1C
InChIInChI=1S/C15H22N4O2/c1-3-10-8-19(5-4-18(10)2)13-7-12-14(6-11(13)16)21-9-15(20)17-12/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,20)
InChIKeyHQKORFUMABHFJL-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.13
Rot. Bonds2

About 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one

7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 63611011) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID63611011
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCCC1CN(c2cc3c(cc2N)OCC(=O)N3)CCN1C
InChIInChI=1S/C15H22N4O2/c1-3-10-8-19(5-4-18(10)2)13-7-12-14(6-11(13)16)21-9-15(20)17-12/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,20)
InChIKeyHQKORFUMABHFJL-UHFFFAOYSA-N
XLogP1.13
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one (CID 63611011) is 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one is CCC1CN(c2cc3c(cc2N)OCC(=O)N3)CCN1C.
What is the InChIKey of 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HQKORFUMABHFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-10-8-19(5-4-18(10)2)13-7-12-14(6-11(13)16)21-9-15(20)17-12/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,20).
What are the key properties of 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one?
7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 290.37 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(3-ethyl-4-methylpiperazin-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 63611011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).