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

C17H19N3O — CID 81268554

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOc3ccccc3C2)cc1C
InChIInChI=1S/C17H19N3O/c1-12-10-14(6-7-15(12)17(18)19)20-8-9-21-16-5-3-2-4-13(16)11-20/h2-7,10H,8-9,11H2,1H3,(H3,18,19)
InChIKeyMXZSIEBTIBTYJI-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.68
Rot. Bonds2

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

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide (PubChem CID 81268554) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide
PubChem CID81268554
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOc3ccccc3C2)cc1C
InChIInChI=1S/C17H19N3O/c1-12-10-14(6-7-15(12)17(18)19)20-8-9-21-16-5-3-2-4-13(16)11-20/h2-7,10H,8-9,11H2,1H3,(H3,18,19)
InChIKeyMXZSIEBTIBTYJI-UHFFFAOYSA-N
XLogP2.68
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide (CID 81268554) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCOc3ccccc3C2)cc1C.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide?
The InChIKey is MXZSIEBTIBTYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-10-14(6-7-15(12)17(18)19)20-8-9-21-16-5-3-2-4-13(16)11-20/h2-7,10H,8-9,11H2,1H3,(H3,18,19).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide has a molecular weight of 281.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide is sourced from PubChem (CID 81268554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).