4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide

C16H17N3O3 — CID 156828070

IUPAC4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide
SMILESNC(=O)C1COc2ccc(NO)cc2N1Cc1ccccc1
InChIInChI=1S/C16H17N3O3/c17-16(20)14-10-22-15-7-6-12(18-21)8-13(15)19(14)9-11-4-2-1-3-5-11/h1-8,14,18,21H,9-10H2,(H2,17,20)
InChIKeyAFUBVCLMILQEHZ-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.74
Rot. Bonds4

About 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide

4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide (PubChem CID 156828070) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide
PubChem CID156828070
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide
SMILESNC(=O)C1COc2ccc(NO)cc2N1Cc1ccccc1
InChIInChI=1S/C16H17N3O3/c17-16(20)14-10-22-15-7-6-12(18-21)8-13(15)19(14)9-11-4-2-1-3-5-11/h1-8,14,18,21H,9-10H2,(H2,17,20)
InChIKeyAFUBVCLMILQEHZ-UHFFFAOYSA-N
XLogP1.74
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
CID 95055929
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
1-benzyl-6-chloro-3,4-dihydro-2H-quinoline-2-carboxamide
CID 173155024
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-fluorophenyl)acetamide
CID 95055810
(4S)-3-benzyl-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851402
2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95055965
4-benzyl-3-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 46344387
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 53034034
4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 20956123
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide?
The IUPAC name of 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide (CID 156828070) is 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide.
What is the SMILES notation for 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide?
The canonical SMILES for 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide is NC(=O)C1COc2ccc(NO)cc2N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide?
The InChIKey is AFUBVCLMILQEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-16(20)14-10-22-15-7-6-12(18-21)8-13(15)19(14)9-11-4-2-1-3-5-11/h1-8,14,18,21H,9-10H2,(H2,17,20).
What are the key properties of 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide?
4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide is sourced from PubChem (CID 156828070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).