4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

C17H17N3O4 — CID 133185734

IUPAC4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H17N3O4/c18-19-17(22)15-10-20(13-8-4-5-9-14(13)24-15)16(21)11-23-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2,(H,19,22)
InChIKeyKJAICSZYRTXBMC-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.85
Rot. Bonds4

About 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (PubChem CID 133185734) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.

Molecular Properties

Compound Name4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
PubChem CID133185734
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H17N3O4/c18-19-17(22)15-10-20(13-8-4-5-9-14(13)24-15)16(21)11-23-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2,(H,19,22)
InChIKeyKJAICSZYRTXBMC-UHFFFAOYSA-N
XLogP0.85
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2R)-4-benzoyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595292
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945798
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The IUPAC name of 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (CID 133185734) is 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.
What is the SMILES notation for 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The canonical SMILES for 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is NNC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The InChIKey is KJAICSZYRTXBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-19-17(22)15-10-20(13-8-4-5-9-14(13)24-15)16(21)11-23-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2,(H,19,22).
What are the key properties of 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide has a molecular weight of 327.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is sourced from PubChem (CID 133185734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).