N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C21H20N4O3 — CID 42892637

IUPACN-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)COc2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H20N4O3/c1-15(16-6-8-17(9-7-16)24-11-10-22-14-24)23-20(26)12-25-18-4-2-3-5-19(18)28-13-21(25)27/h2-11,14-15H,12-13H2,1H3,(H,23,26)
InChIKeyWKNGNJDNELKVBT-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.48
Rot. Bonds5

About N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 42892637) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID42892637
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)COc2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H20N4O3/c1-15(16-6-8-17(9-7-16)24-11-10-22-14-24)23-20(26)12-25-18-4-2-3-5-19(18)28-13-21(25)27/h2-11,14-15H,12-13H2,1H3,(H,23,26)
InChIKeyWKNGNJDNELKVBT-UHFFFAOYSA-N
XLogP2.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18143465
N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47081627
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 124828528
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide
CID 71909359
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 31360865
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 40718358
N-(2-imidazol-1-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51072501
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 42892637) is N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(NC(=O)CN1C(=O)COc2ccccc21)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is WKNGNJDNELKVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-15(16-6-8-17(9-7-16)24-11-10-22-14-24)23-20(26)12-25-18-4-2-3-5-19(18)28-13-21(25)27/h2-11,14-15H,12-13H2,1H3,(H,23,26).
What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 376.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 42892637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).