N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H20N4O3 — CID 47081627

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H20N4O3/c26-20(9-11-25-18-3-1-2-4-19(18)28-14-21(25)27)23-13-16-5-7-17(8-6-16)24-12-10-22-15-24/h1-8,10,12,15H,9,11,13-14H2,(H,23,26)
InChIKeyJSHLIZVJAOPTNC-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.30
Rot. Bonds6

About N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 47081627) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID47081627
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H20N4O3/c26-20(9-11-25-18-3-1-2-4-19(18)28-14-21(25)27)23-13-16-5-7-17(8-6-16)24-12-10-22-15-24/h1-8,10,12,15H,9,11,13-14H2,(H,23,26)
InChIKeyJSHLIZVJAOPTNC-UHFFFAOYSA-N
XLogP2.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46592990
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 42892637
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 43907955
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 8944509
N-(2-imidazol-1-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51072501
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
CID 55863201
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
N-[4-(benzimidazol-1-yl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24513496

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 47081627) is N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is JSHLIZVJAOPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-20(9-11-25-18-3-1-2-4-19(18)28-14-21(25)27)23-13-16-5-7-17(8-6-16)24-12-10-22-15-24/h1-8,10,12,15H,9,11,13-14H2,(H,23,26).
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 376.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 47081627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).