N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide

C21H26BrN3O2 — CID 18288660

IUPACN-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide
SMILESCCN1CC(CN(C)CC(=O)Nc2ccc(Br)c(C)c2)Oc2ccccc21
InChIInChI=1S/C21H26BrN3O2/c1-4-25-13-17(27-20-8-6-5-7-19(20)25)12-24(3)14-21(26)23-16-9-10-18(22)15(2)11-16/h5-11,17H,4,12-14H2,1-3H3,(H,23,26)
InChIKeyVIYJHPUUZAZUCB-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.92
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide

N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide (PubChem CID 18288660) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide
PubChem CID18288660
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide
SMILESCCN1CC(CN(C)CC(=O)Nc2ccc(Br)c(C)c2)Oc2ccccc21
InChIInChI=1S/C21H26BrN3O2/c1-4-25-13-17(27-20-8-6-5-7-19(20)25)12-24(3)14-21(26)23-16-9-10-18(22)15(2)11-16/h5-11,17H,4,12-14H2,1-3H3,(H,23,26)
InChIKeyVIYJHPUUZAZUCB-UHFFFAOYSA-N
XLogP3.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 18094513
4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide
CID 18094585
2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 41236700
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-phenoxyphenyl)acetamide
CID 18268985
4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17488338
(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25328871
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
CID 24551481
N-(4-bromo-3-methylphenyl)-2-[butyl(methyl)amino]acetamide
CID 109006163
N-(4-bromo-3-methylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 27221148
2-[2-aminoethyl(methyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 55103559

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide (CID 18288660) is N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide is CCN1CC(CN(C)CC(=O)Nc2ccc(Br)c(C)c2)Oc2ccccc21.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide?
The InChIKey is VIYJHPUUZAZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-4-25-13-17(27-20-8-6-5-7-19(20)25)12-24(3)14-21(26)23-16-9-10-18(22)15(2)11-16/h5-11,17H,4,12-14H2,1-3H3,(H,23,26).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide?
N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide has a molecular weight of 432.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 18288660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).