6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one

C15H20N2O3 — CID 58006097

IUPAC6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one
SMILESCCOCCN1C(=O)COc2ccc(NC3CC3)cc21
InChIInChI=1S/C15H20N2O3/c1-2-19-8-7-17-13-9-12(16-11-3-4-11)5-6-14(13)20-10-15(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3
InChIKeyXSADVGSJQXRSEG-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.02
Rot. Bonds6

About 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one

6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 58006097) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one
PubChem CID58006097
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one
SMILESCCOCCN1C(=O)COc2ccc(NC3CC3)cc21
InChIInChI=1S/C15H20N2O3/c1-2-19-8-7-17-13-9-12(16-11-3-4-11)5-6-14(13)20-10-15(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3
InChIKeyXSADVGSJQXRSEG-UHFFFAOYSA-N
XLogP2.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one (CID 58006097) is 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one is CCOCCN1C(=O)COc2ccc(NC3CC3)cc21.
What is the InChIKey of 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is XSADVGSJQXRSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-19-8-7-17-13-9-12(16-11-3-4-11)5-6-14(13)20-10-15(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3.
What are the key properties of 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one?
6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 276.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 58006097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).