3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide

C21H24N2O4 — CID 46592990

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C21H24N2O4/c1-15(2)27-17-9-7-16(8-10-17)13-22-20(24)11-12-23-18-5-3-4-6-19(18)26-14-21(23)25/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyLWTCSNFVJBMNBQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.91
Rot. Bonds7

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide (PubChem CID 46592990) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
PubChem CID46592990
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C21H24N2O4/c1-15(2)27-17-9-7-16(8-10-17)13-22-20(24)11-12-23-18-5-3-4-6-19(18)26-14-21(23)25/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyLWTCSNFVJBMNBQ-UHFFFAOYSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47081627
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 34971634
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 119526918
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide (CID 46592990) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide is CC(C)Oc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?
The InChIKey is LWTCSNFVJBMNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(2)27-17-9-7-16(8-10-17)13-22-20(24)11-12-23-18-5-3-4-6-19(18)26-14-21(23)25/h3-10,15H,11-14H2,1-2H3,(H,22,24).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide has a molecular weight of 368.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide is sourced from PubChem (CID 46592990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).