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

C15H21N3O2 — CID 115545609

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
SMILESNC(=O)c1cccc(N2CCOC3CCCCC32)c1N
InChIInChI=1S/C15H21N3O2/c16-14-10(15(17)19)4-3-6-12(14)18-8-9-20-13-7-2-1-5-11(13)18/h3-4,6,11,13H,1-2,5,7-9,16H2,(H2,17,19)
InChIKeyYUABJOUDIQYERS-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.52
Rot. Bonds2

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

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide (PubChem CID 115545609) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
PubChem CID115545609
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
SMILESNC(=O)c1cccc(N2CCOC3CCCCC32)c1N
InChIInChI=1S/C15H21N3O2/c16-14-10(15(17)19)4-3-6-12(14)18-8-9-20-13-7-2-1-5-11(13)18/h3-4,6,11,13H,1-2,5,7-9,16H2,(H2,17,19)
InChIKeyYUABJOUDIQYERS-UHFFFAOYSA-N
XLogP1.52
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide
CID 62497365
2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 115545034
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
CID 63093510
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
CID 63093007
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
CID 114903052
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline
CID 113333738
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide
CID 114892514
4-(1,2,3,4-tetrahydroquinolin-5-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 81218136

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide (CID 115545609) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide is NC(=O)c1cccc(N2CCOC3CCCCC32)c1N.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide?
The InChIKey is YUABJOUDIQYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-14-10(15(17)19)4-3-6-12(14)18-8-9-20-13-7-2-1-5-11(13)18/h3-4,6,11,13H,1-2,5,7-9,16H2,(H2,17,19).
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide has a molecular weight of 275.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide is sourced from PubChem (CID 115545609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).