2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide

C15H20ClN3O — CID 63093007

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCOC2CCCCC21
InChIInChI=1S/C15H20ClN3O/c16-10-5-6-11(15(17)18)13(9-10)19-7-8-20-14-4-2-1-3-12(14)19/h5-6,9,12,14H,1-4,7-8H2,(H3,17,18)
InChIKeyIJVTYNGZRVZJKY-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.77
Rot. Bonds2

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide (PubChem CID 63093007) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
PubChem CID63093007
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCOC2CCCCC21
InChIInChI=1S/C15H20ClN3O/c16-10-5-6-11(15(17)18)13(9-10)19-7-8-20-14-4-2-1-3-12(14)19/h5-6,9,12,14H,1-4,7-8H2,(H3,17,18)
InChIKeyIJVTYNGZRVZJKY-UHFFFAOYSA-N
XLogP2.77
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.77
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 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide (CID 63093007) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide?
The InChIKey is IJVTYNGZRVZJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-10-5-6-11(15(17)18)13(9-10)19-7-8-20-14-4-2-1-3-12(14)19/h5-6,9,12,14H,1-4,7-8H2,(H3,17,18).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide has a molecular weight of 293.80 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide is sourced from PubChem (CID 63093007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).