N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide

C23H25N3O4 — CID 53012227

IUPACN-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C23H25N3O4/c1-2-16-7-3-4-8-18(16)24-21(27)14-26-19-13-17(23(29)25-11-5-6-12-25)9-10-20(19)30-15-22(26)28/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,24,27)
InChIKeyJBCJQESQBUVKMJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.85
Rot. Bonds5

About N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide

N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 53012227) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID53012227
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C23H25N3O4/c1-2-16-7-3-4-8-18(16)24-21(27)14-26-19-13-17(23(29)25-11-5-6-12-25)9-10-20(19)30-15-22(26)28/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,24,27)
InChIKeyJBCJQESQBUVKMJ-UHFFFAOYSA-N
XLogP2.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-ethylanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012300
2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-2-ylacetamide
CID 53004283
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-4-ylacetamide
CID 53012258
2-[6-(cyclopentylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2-ethylphenyl)acetamide
CID 20914115
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethylphenyl)acetamide
CID 51046889
N-(furan-2-ylmethyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53053398
N-benzyl-N-methyl-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53012262
4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012277
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 30872901
N-(2-ethylphenyl)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023879

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide (CID 53012227) is N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide is CCc1ccccc1NC(=O)CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21.
What is the InChIKey of N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is JBCJQESQBUVKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-16-7-3-4-8-18(16)24-21(27)14-26-19-13-17(23(29)25-11-5-6-12-25)9-10-20(19)30-15-22(26)28/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,24,27).
What are the key properties of N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 53012227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).