N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide

C18H18BrN3O2 — CID 50914104

IUPACN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide
SMILESCC1(c2cccc(NC(=O)c3ccc(Br)cc3)c2)COCC(N)=N1
InChIInChI=1S/C18H18BrN3O2/c1-18(11-24-10-16(20)22-18)13-3-2-4-15(9-13)21-17(23)12-5-7-14(19)8-6-12/h2-9H,10-11H2,1H3,(H2,20,22)(H,21,23)
InChIKeyOSXUMSQYXNHEJV-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.30
Rot. Bonds3

About N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide (PubChem CID 50914104) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide
PubChem CID50914104
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide
SMILESCC1(c2cccc(NC(=O)c3ccc(Br)cc3)c2)COCC(N)=N1
InChIInChI=1S/C18H18BrN3O2/c1-18(11-24-10-16(20)22-18)13-3-2-4-15(9-13)21-17(23)12-5-7-14(19)8-6-12/h2-9H,10-11H2,1H3,(H2,20,22)(H,21,23)
InChIKeyOSXUMSQYXNHEJV-UHFFFAOYSA-N
XLogP3.30
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide?
The IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide (CID 50914104) is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide?
The canonical SMILES for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide is CC1(c2cccc(NC(=O)c3ccc(Br)cc3)c2)COCC(N)=N1.
What is the InChIKey of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide?
The InChIKey is OSXUMSQYXNHEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-18(11-24-10-16(20)22-18)13-3-2-4-15(9-13)21-17(23)12-5-7-14(19)8-6-12/h2-9H,10-11H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide?
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide has a molecular weight of 388.27 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-4-bromobenzamide is sourced from PubChem (CID 50914104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).