2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide

C18H17BrN2O4 — CID 9146835

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c(Br)c1
InChIInChI=1S/C18H17BrN2O4/c1-10-3-5-15(13(19)7-10)24-9-17(22)20-12-4-6-16-14(8-12)21-18(23)11(2)25-16/h3-8,11H,9H2,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyZXPPWWXYOKMPSA-NSHDSACASA-N
MW405.25 g/mol
LogP3.49
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (PubChem CID 9146835) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
PubChem CID9146835
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c(Br)c1
InChIInChI=1S/C18H17BrN2O4/c1-10-3-5-15(13(19)7-10)24-9-17(22)20-12-4-6-16-14(8-12)21-18(23)11(2)25-16/h3-8,11H,9H2,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyZXPPWWXYOKMPSA-NSHDSACASA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide with MolForge

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Related Compounds

2-(2-chloro-5-methylphenoxy)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145341
2-(2,4-dichlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145011
2-(2-chlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145207
2-(2-methoxyphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145221
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 9145489
2-(2-bromo-4-methylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1363827
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-methylphenoxy)propanamide
CID 9145274
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
2-benzhydryloxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 46616642
2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 46643155
2-(2-bromo-4-methylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2058795

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (CID 9146835) is 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is Cc1ccc(OCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The InChIKey is ZXPPWWXYOKMPSA-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-10-3-5-15(13(19)7-10)24-9-17(22)20-12-4-6-16-14(8-12)21-18(23)11(2)25-16/h3-8,11H,9H2,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 405.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 9146835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).