N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H19N3O5 — CID 135731119

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)CN2C(=O)COc3ccccc32)ccc1O
InChIInChI=1S/C19H19N3O5/c1-2-26-17-9-13(7-8-15(17)23)10-20-21-18(24)11-22-14-5-3-4-6-16(14)27-12-19(22)25/h3-10,23H,2,11-12H2,1H3,(H,21,24)/b20-10+
InChIKeyPNLKBSININFWEH-KEBDBYFISA-N
MW369.38 g/mol
LogP1.67
Rot. Bonds6

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 135731119) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID135731119
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)CN2C(=O)COc3ccccc32)ccc1O
InChIInChI=1S/C19H19N3O5/c1-2-26-17-9-13(7-8-15(17)23)10-20-21-18(24)11-22-14-5-3-4-6-16(14)27-12-19(22)25/h3-10,23H,2,11-12H2,1H3,(H,21,24)/b20-10+
InChIKeyPNLKBSININFWEH-KEBDBYFISA-N
XLogP1.67
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 135731119) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CCOc1cc(/C=N/NC(=O)CN2C(=O)COc3ccccc32)ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is PNLKBSININFWEH-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-26-17-9-13(7-8-15(17)23)10-20-21-18(24)11-22-14-5-3-4-6-16(14)27-12-19(22)25/h3-10,23H,2,11-12H2,1H3,(H,21,24)/b20-10+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 369.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 135731119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).