(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane

C20H32N2O3 — CID 143588155

IUPAC(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
SMILESCC.CC.CCc1ccc2c(c1)N(/C(C(C)=O)=C(\N)C(C)=O)CCO2
InChIInChI=1S/C16H20N2O3.2C2H6/c1-4-12-5-6-14-13(9-12)18(7-8-21-14)16(11(3)20)15(17)10(2)19;2*1-2/h5-6,9H,4,7-8,17H2,1-3H3;2*1-2H3/b16-15-;;
InChIKeyCNEBVRXSSDUEGF-NDXGFPCWSA-N
MW348.49 g/mol
LogP3.85
Rot. Bonds4

About (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane

(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane (PubChem CID 143588155) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane.

Molecular Properties

Compound Name(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
PubChem CID143588155
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
SMILESCC.CC.CCc1ccc2c(c1)N(/C(C(C)=O)=C(\N)C(C)=O)CCO2
InChIInChI=1S/C16H20N2O3.2C2H6/c1-4-12-5-6-14-13(9-12)18(7-8-21-14)16(11(3)20)15(17)10(2)19;2*1-2/h5-6,9H,4,7-8,17H2,1-3H3;2*1-2H3/b16-15-;;
InChIKeyCNEBVRXSSDUEGF-NDXGFPCWSA-N
XLogP3.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane with MolForge

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Related Compounds

1-[6-(2-aminoethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 82302818
1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340696
1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10679323
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
CID 143587835
(4R)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
CID 143588207
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane?
The IUPAC name of (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane (CID 143588155) is (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane.
What is the SMILES notation for (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane?
The canonical SMILES for (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane is CC.CC.CCc1ccc2c(c1)N(/C(C(C)=O)=C(\N)C(C)=O)CCO2.
What is the InChIKey of (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane?
The InChIKey is CNEBVRXSSDUEGF-NDXGFPCWSA-N. The full InChI is InChI=1S/C16H20N2O3.2C2H6/c1-4-12-5-6-14-13(9-12)18(7-8-21-14)16(11(3)20)15(17)10(2)19;2*1-2/h5-6,9H,4,7-8,17H2,1-3H3;2*1-2H3/b16-15-;;.
What are the key properties of (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane?
(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane has a molecular weight of 348.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane is sourced from PubChem (CID 143588155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).