methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

C17H24N2O4 — CID 94777298

IUPACmethyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCC1(CC)Oc2ccc(N)cc2N(CCCC(=O)OC)C1=O
InChIInChI=1S/C17H24N2O4/c1-4-17(5-2)16(21)19(10-6-7-15(20)22-3)13-11-12(18)8-9-14(13)23-17/h8-9,11H,4-7,10,18H2,1-3H3
InChIKeyYHUGDIVVBVSPRM-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.51
Rot. Bonds6

About methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (PubChem CID 94777298) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
PubChem CID94777298
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCC1(CC)Oc2ccc(N)cc2N(CCCC(=O)OC)C1=O
InChIInChI=1S/C17H24N2O4/c1-4-17(5-2)16(21)19(10-6-7-15(20)22-3)13-11-12(18)8-9-14(13)23-17/h8-9,11H,4-7,10,18H2,1-3H3
InChIKeyYHUGDIVVBVSPRM-UHFFFAOYSA-N
XLogP2.51
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (CID 94777298) is methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is CCC1(CC)Oc2ccc(N)cc2N(CCCC(=O)OC)C1=O.
What is the InChIKey of methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is YHUGDIVVBVSPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-17(5-2)16(21)19(10-6-7-15(20)22-3)13-11-12(18)8-9-14(13)23-17/h8-9,11H,4-7,10,18H2,1-3H3.
What are the key properties of methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 320.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 94777298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).