2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide

C21H26N4O5 — CID 3808675

IUPAC2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCCC1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)NCCOC)C1=O
InChIInChI=1S/C21H26N4O5/c1-5-17-21(28)24(12-19(26)22-8-9-29-4)16-11-15(6-7-18(16)30-17)20(27)25-14(3)10-13(2)23-25/h6-7,10-11,17H,5,8-9,12H2,1-4H3,(H,22,26)
InChIKeyRLXNTTBHXOWOIN-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.46
Rot. Bonds7

About 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide

2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 3808675) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID3808675
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCCC1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)NCCOC)C1=O
InChIInChI=1S/C21H26N4O5/c1-5-17-21(28)24(12-19(26)22-8-9-29-4)16-11-15(6-7-18(16)30-17)20(27)25-14(3)10-13(2)23-25/h6-7,10-11,17H,5,8-9,12H2,1-4H3,(H,22,26)
InChIKeyRLXNTTBHXOWOIN-UHFFFAOYSA-N
XLogP1.46
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 3227630
(2S)-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431830
(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
CID 1431989
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 3314566
2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
CID 43817257
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
N-benzyl-2-[2-ethyl-6-(furan-2-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46960545
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
2-[2-ethyl-6-(furan-2-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 110237091
N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3556629
N-(2-methoxyethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 3224997
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide (CID 3808675) is 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide is CCC1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)NCCOC)C1=O.
What is the InChIKey of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RLXNTTBHXOWOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-5-17-21(28)24(12-19(26)22-8-9-29-4)16-11-15(6-7-18(16)30-17)20(27)25-14(3)10-13(2)23-25/h6-7,10-11,17H,5,8-9,12H2,1-4H3,(H,22,26).
What are the key properties of 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3808675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).