4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H19BrN2O3 — CID 24515344

IUPAC4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NC(C)c2ccc(Br)cc2)Oc2ccccc21
InChIInChI=1S/C19H19BrN2O3/c1-12(14-7-9-15(20)10-8-14)21-19(24)18-11-22(13(2)23)16-5-3-4-6-17(16)25-18/h3-10,12,18H,11H2,1-2H3,(H,21,24)
InChIKeyIVQFRSWFLMUVNW-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.44
Rot. Bonds3

About 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 24515344) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID24515344
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NC(C)c2ccc(Br)cc2)Oc2ccccc21
InChIInChI=1S/C19H19BrN2O3/c1-12(14-7-9-15(20)10-8-14)21-19(24)18-11-22(13(2)23)16-5-3-4-6-17(16)25-18/h3-10,12,18H,11H2,1-2H3,(H,21,24)
InChIKeyIVQFRSWFLMUVNW-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9361657
4-acetyl-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24515308
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487302
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41183265
(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51537801
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 24515344) is 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)NC(C)c2ccc(Br)cc2)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IVQFRSWFLMUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-12(14-7-9-15(20)10-8-14)21-19(24)18-11-22(13(2)23)16-5-3-4-6-17(16)25-18/h3-10,12,18H,11H2,1-2H3,(H,21,24).
What are the key properties of 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 403.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 24515344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).