2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide

C20H20N2O4 — CID 41287044

IUPAC2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide
SMILESCCCC(=O)N1c2ccccc2OC(=O)[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-2-8-19(24)22-15-11-6-7-12-17(15)26-20(25)16(22)13-18(23)21-14-9-4-3-5-10-14/h3-7,9-12,16H,2,8,13H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyMRSRRYGSYHTWBE-MRXNPFEDSA-N
MW352.39 g/mol
LogP3.14
Rot. Bonds5

About 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide

2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide (PubChem CID 41287044) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide
PubChem CID41287044
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide
SMILESCCCC(=O)N1c2ccccc2OC(=O)[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-2-8-19(24)22-15-11-6-7-12-17(15)26-20(25)16(22)13-18(23)21-14-9-4-3-5-10-14/h3-7,9-12,16H,2,8,13H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyMRSRRYGSYHTWBE-MRXNPFEDSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-anilino-2-oxoethyl)-N-ethyl-2-oxo-3H-1,4-benzoxazine-4-carboxamide
CID 40975590
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
N-(4-acetamidophenyl)-2-[(2R)-1-acetyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1095970
N-[4-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]butanamide
CID 40889009
N-[4-(N-methylanilino)phenyl]butanamide
CID 112986076
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
2-[(2S)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 51551628
2-[(2R)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 51551629
2-[1-[2-(4-methoxyphenoxy)acetyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 23793651
3-(dipropylamino)-N-phenylpropanamide
CID 52579960
N-(4-ethoxyphenyl)-2-[1-[2-(4-fluorophenoxy)acetyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 23797425

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide (CID 41287044) is 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide is CCCC(=O)N1c2ccccc2OC(=O)[C@H]1CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide?
The InChIKey is MRSRRYGSYHTWBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-8-19(24)22-15-11-6-7-12-17(15)26-20(25)16(22)13-18(23)21-14-9-4-3-5-10-14/h3-7,9-12,16H,2,8,13H2,1H3,(H,21,23)/t16-/m1/s1.
What are the key properties of 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide?
2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide has a molecular weight of 352.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-butanoyl-2-oxo-3H-1,4-benzoxazin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 41287044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).