methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate

C15H20N2O4 — CID 82338649

IUPACmethyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCC1Oc2cc(CN)ccc2N(C(C)C(=O)OC)C1=O
InChIInChI=1S/C15H20N2O4/c1-4-12-14(18)17(9(2)15(19)20-3)11-6-5-10(8-16)7-13(11)21-12/h5-7,9,12H,4,8,16H2,1-3H3
InChIKeyBCJLJFUXWFABEW-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate

methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate (PubChem CID 82338649) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
PubChem CID82338649
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCC1Oc2cc(CN)ccc2N(C(C)C(=O)OC)C1=O
InChIInChI=1S/C15H20N2O4/c1-4-12-14(18)17(9(2)15(19)20-3)11-6-5-10(8-16)7-13(11)21-12/h5-7,9,12H,4,8,16H2,1-3H3
InChIKeyBCJLJFUXWFABEW-UHFFFAOYSA-N
XLogP1.21
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
propyl 2-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
CID 82339051
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338623
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338594
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
CID 115140687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate (CID 82338649) is methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate is CCC1Oc2cc(CN)ccc2N(C(C)C(=O)OC)C1=O.
What is the InChIKey of methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is BCJLJFUXWFABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-12-14(18)17(9(2)15(19)20-3)11-6-5-10(8-16)7-13(11)21-12/h5-7,9,12H,4,8,16H2,1-3H3.
What are the key properties of methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 292.34 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 82338649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).