4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide

C13H19N3O2 — CID 63585572

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide
SMILESNNC(=O)CCCN1CCOc2ccccc2C1
InChIInChI=1S/C13H19N3O2/c14-15-13(17)6-3-7-16-8-9-18-12-5-2-1-4-11(12)10-16/h1-2,4-5H,3,6-10,14H2,(H,15,17)
InChIKeyUJVZHXJJDJBCFU-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.65
Rot. Bonds4

About 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide (PubChem CID 63585572) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide
PubChem CID63585572
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide
SMILESNNC(=O)CCCN1CCOc2ccccc2C1
InChIInChI=1S/C13H19N3O2/c14-15-13(17)6-3-7-16-8-9-18-12-5-2-1-4-11(12)10-16/h1-2,4-5H,3,6-10,14H2,(H,15,17)
InChIKeyUJVZHXJJDJBCFU-UHFFFAOYSA-N
XLogP0.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanehydrazide
CID 55213456
2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
CID 63192985
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-1-amine
CID 63192695
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-ol
CID 55160022
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
3-(1,3-dihydroisoindol-2-yl)propanehydrazide
CID 63572405
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-2-amine
CID 63189420
5-morpholin-4-ylpentanehydrazide
CID 63570305

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide (CID 63585572) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide is NNC(=O)CCCN1CCOc2ccccc2C1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide?
The InChIKey is UJVZHXJJDJBCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-15-13(17)6-3-7-16-8-9-18-12-5-2-1-4-11(12)10-16/h1-2,4-5H,3,6-10,14H2,(H,15,17).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide has a molecular weight of 249.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide is sourced from PubChem (CID 63585572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).