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

C13H19N3O — CID 63193188

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H19N3O/c1-10(13(14)15)8-16-6-7-17-12-5-3-2-4-11(12)9-16/h2-5,10H,6-9H2,1H3,(H3,14,15)
InChIKeyWGSSUBNZOWHRDJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.45
Rot. Bonds3

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

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide (PubChem CID 63193188) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
PubChem CID63193188
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H19N3O/c1-10(13(14)15)8-16-6-7-17-12-5-3-2-4-11(12)9-16/h2-5,10H,6-9H2,1H3,(H3,14,15)
InChIKeyWGSSUBNZOWHRDJ-UHFFFAOYSA-N
XLogP1.45
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.45
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-yl)ethanimidamide
CID 63193142
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
CID 63192811
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
3-(2,3-dihydroindol-1-yl)-2-methylpropanimidamide
CID 43367984
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-ol
CID 55160022
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide (CID 63193188) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN1CCOc2ccccc2C1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide?
The InChIKey is WGSSUBNZOWHRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(13(14)15)8-16-6-7-17-12-5-3-2-4-11(12)9-16/h2-5,10H,6-9H2,1H3,(H3,14,15).
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide has a molecular weight of 233.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide is sourced from PubChem (CID 63193188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).