4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide

C22H26N2O6 — CID 56564447

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C22H26N2O6/c1-27-18-13-20(29-3)19(28-2)12-15(18)14-23-21(25)8-9-22(26)24-10-11-30-17-7-5-4-6-16(17)24/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25)
InChIKeyNGQUZDSBAOLJJZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.53
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide (PubChem CID 56564447) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
PubChem CID56564447
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C22H26N2O6/c1-27-18-13-20(29-3)19(28-2)12-15(18)14-23-21(25)8-9-22(26)24-10-11-30-17-7-5-4-6-16(17)24/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25)
InChIKeyNGQUZDSBAOLJJZ-UHFFFAOYSA-N
XLogP2.53
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide with MolForge

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513114
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 56559990
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxydibenzofuran-3-yl)-4-oxobutanamide
CID 56559845
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide (CID 56564447) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide is COc1cc(OC)c(OC)cc1CNC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide?
The InChIKey is NGQUZDSBAOLJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-27-18-13-20(29-3)19(28-2)12-15(18)14-23-21(25)8-9-22(26)24-10-11-30-17-7-5-4-6-16(17)24/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide has a molecular weight of 414.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 56564447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).