2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide

C14H20N4O3 — CID 82338623

IUPAC2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
SMILESCC(C)C1Oc2cc(CN)ccc2N(CC(=O)NN)C1=O
InChIInChI=1S/C14H20N4O3/c1-8(2)13-14(20)18(7-12(19)17-16)10-4-3-9(6-15)5-11(10)21-13/h3-5,8,13H,6-7,15-16H2,1-2H3,(H,17,19)
InChIKeyUQOZETZQQVYXRR-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.11
Rot. Bonds4

About 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide

2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide (PubChem CID 82338623) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
PubChem CID82338623
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
SMILESCC(C)C1Oc2cc(CN)ccc2N(CC(=O)NN)C1=O
InChIInChI=1S/C14H20N4O3/c1-8(2)13-14(20)18(7-12(19)17-16)10-4-3-9(6-15)5-11(10)21-13/h3-5,8,13H,6-7,15-16H2,1-2H3,(H,17,19)
InChIKeyUQOZETZQQVYXRR-UHFFFAOYSA-N
XLogP-0.11
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
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

7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
N-(2-methoxyethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 3224997
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338649
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 43816330
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 52983650
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
2-(6-amino-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 82022094
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
2-(6-acetyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 82022125

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide?
The IUPAC name of 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide (CID 82338623) is 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide.
What is the SMILES notation for 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide?
The canonical SMILES for 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide is CC(C)C1Oc2cc(CN)ccc2N(CC(=O)NN)C1=O.
What is the InChIKey of 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide?
The InChIKey is UQOZETZQQVYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8(2)13-14(20)18(7-12(19)17-16)10-4-3-9(6-15)5-11(10)21-13/h3-5,8,13H,6-7,15-16H2,1-2H3,(H,17,19).
What are the key properties of 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide?
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide has a molecular weight of 292.34 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide is sourced from PubChem (CID 82338623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).