4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide

C18H18ClN5O — CID 58770136

IUPAC4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN5O/c19-12-5-6-15-13(11-12)17(22-14-3-1-2-4-16(14)25-15)23-7-9-24(10-8-23)18(20)21/h1-6,11H,7-10H2,(H3,20,21)
InChIKeyZKBODXHUTKATDR-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.04
Rot. Bonds

About 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide

4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide (PubChem CID 58770136) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
PubChem CID58770136
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN5O/c19-12-5-6-15-13(11-12)17(22-14-3-1-2-4-16(14)25-15)23-7-9-24(10-8-23)18(20)21/h1-6,11H,7-10H2,(H3,20,21)
InChIKeyZKBODXHUTKATDR-UHFFFAOYSA-N
XLogP3.04
TPSA77.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide?
The IUPAC name of 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide (CID 58770136) is 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide?
The InChIKey is ZKBODXHUTKATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-12-5-6-15-13(11-12)17(22-14-3-1-2-4-16(14)25-15)23-7-9-24(10-8-23)18(20)21/h1-6,11H,7-10H2,(H3,20,21).
What are the key properties of 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide?
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide has a molecular weight of 355.83 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 58770136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).