N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide

C18H18N2O3 — CID 41452841

IUPACN-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)C[C@@H]2Nc3ccccc3OC2=O)c1
InChIInChI=1S/C18H18N2O3/c1-11-7-8-12(2)14(9-11)20-17(21)10-15-18(22)23-16-6-4-3-5-13(16)19-15/h3-9,15,19H,10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyNYOZFYLBRGCXAQ-HNNXBMFYSA-N
MW310.35 g/mol
LogP3.03
Rot. Bonds3

About N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide

N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 41452841) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID41452841
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)C[C@@H]2Nc3ccccc3OC2=O)c1
InChIInChI=1S/C18H18N2O3/c1-11-7-8-12(2)14(9-11)20-17(21)10-15-18(22)23-16-6-4-3-5-13(16)19-15/h3-9,15,19H,10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyNYOZFYLBRGCXAQ-HNNXBMFYSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-2-(2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 17067524
N-(2-chloro-4-methylphenyl)-2-(2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 16584913
2-(2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16584915
N-(2,4-dimethylphenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 702403
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 119669268
N-(2,5-dimethylphenyl)-2-(2-fluorophenyl)acetamide
CID 2596673
N-(2,5-dimethylphenyl)-2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78228822
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
N-(2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78991426
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 41452841) is N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide is Cc1ccc(C)c(NC(=O)C[C@@H]2Nc3ccccc3OC2=O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is NYOZFYLBRGCXAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-7-8-12(2)14(9-11)20-17(21)10-15-18(22)23-16-6-4-3-5-13(16)19-15/h3-9,15,19H,10H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 310.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(3S)-2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 41452841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).