4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide

C23H28N2O4 — CID 22512885

IUPAC4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
SMILESCCOc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C23H28N2O4/c1-4-28-19-8-6-18(7-9-19)14-24-22(26)11-12-23(27)25-15-17(3)29-21-10-5-16(2)13-20(21)25/h5-10,13,17H,4,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyLRKURQBCLTZPRA-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.60
Rot. Bonds7

About 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 22512885) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
PubChem CID22512885
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
SMILESCCOc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C23H28N2O4/c1-4-28-19-8-6-18(7-9-19)14-24-22(26)11-12-23(27)25-15-17(3)29-21-10-5-16(2)13-20(21)25/h5-10,13,17H,4,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyLRKURQBCLTZPRA-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide with MolForge

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Related Compounds

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(4-propoxyphenyl)methyl]butanamide
CID 22512883
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 22512852
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 119033097
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 53016784
N-[(4-ethoxyphenyl)methyl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768732
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624
N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167842
N-[(4-ethoxyphenyl)methyl]-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92713164
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide (CID 22512885) is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide is CCOc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)cc1.
What is the InChIKey of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is LRKURQBCLTZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-28-19-8-6-18(7-9-19)14-24-22(26)11-12-23(27)25-15-17(3)29-21-10-5-16(2)13-20(21)25/h5-10,13,17H,4,11-12,14-15H2,1-3H3,(H,24,26).
What are the key properties of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide?
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 396.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 22512885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).