(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide

C20H19N3O4 — CID 9236639

IUPAC(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
SMILESCc1ccccc1/C=C/C(=O)NNC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C20H19N3O4/c1-14-6-2-3-7-15(14)10-11-18(24)21-22-19(25)12-23-16-8-4-5-9-17(16)27-13-20(23)26/h2-11H,12-13H2,1H3,(H,21,24)(H,22,25)/b11-10+
InChIKeyKWQMSCFJTSWGSX-ZHACJKMWSA-N
MW365.39 g/mol
LogP1.58
Rot. Bonds4

About (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide

(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide (PubChem CID 9236639) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
PubChem CID9236639
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
SMILESCc1ccccc1/C=C/C(=O)NNC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C20H19N3O4/c1-14-6-2-3-7-15(14)10-11-18(24)21-22-19(25)12-23-16-8-4-5-9-17(16)27-13-20(23)26/h2-11H,12-13H2,1H3,(H,21,24)(H,22,25)/b11-10+
InChIKeyKWQMSCFJTSWGSX-ZHACJKMWSA-N
XLogP1.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9225849
N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9236472
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
3-(furan-2-yl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 17431901
2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 9236392
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
CID 8696392
4-morpholin-4-yl-4-oxo-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
CID 9237466
N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9429427
3-cyano-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9237521
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide (CID 9236639) is (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide is Cc1ccccc1/C=C/C(=O)NNC(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
The InChIKey is KWQMSCFJTSWGSX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14-6-2-3-7-15(14)10-11-18(24)21-22-19(25)12-23-16-8-4-5-9-17(16)27-13-20(23)26/h2-11H,12-13H2,1H3,(H,21,24)(H,22,25)/b11-10+.
What are the key properties of (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide?
(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide has a molecular weight of 365.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9236639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).