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

C11H15N3O — CID 63193142

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
SMILES[H]/N=C(\N)CN1CCOc2ccccc2C1
InChIInChI=1S/C11H15N3O/c12-11(13)8-14-5-6-15-10-4-2-1-3-9(10)7-14/h1-4H,5-8H2,(H3,12,13)
InChIKeyCFQOTKXBHAQBON-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.82
Rot. Bonds2

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide (PubChem CID 63193142) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
PubChem CID63193142
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
SMILES[H]/N=C(\N)CN1CCOc2ccccc2C1
InChIInChI=1S/C11H15N3O/c12-11(13)8-14-5-6-15-10-4-2-1-3-9(10)7-14/h1-4H,5-8H2,(H3,12,13)
InChIKeyCFQOTKXBHAQBON-UHFFFAOYSA-N
XLogP0.82
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
CID 63193188
potassium 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746051
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
CID 63192985
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexan-1-ol
CID 63192865
[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol
CID 63192954
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide
CID 63192924
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
CID 103070562
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 60972282

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide (CID 63193142) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide is [H]/N=C(\N)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide?
The InChIKey is CFQOTKXBHAQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c12-11(13)8-14-5-6-15-10-4-2-1-3-9(10)7-14/h1-4H,5-8H2,(H3,12,13).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide has a molecular weight of 205.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide is sourced from PubChem (CID 63193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).