2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide

C23H27N3O6 — CID 56563553

IUPAC2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCOc3ccccc32)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C23H27N3O6/c1-25(2)23(29)15-13-19(30-3)20(31-4)14-16(15)24-21(27)9-10-22(28)26-11-12-32-18-8-6-5-7-17(18)26/h5-8,13-14H,9-12H2,1-4H3,(H,24,27)
InChIKeyCEHXGPSTLLLERM-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.55
Rot. Bonds7

About 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide

2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide (PubChem CID 56563553) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
PubChem CID56563553
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCOc3ccccc32)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C23H27N3O6/c1-25(2)23(29)15-13-19(30-3)20(31-4)14-16(15)24-21(27)9-10-22(28)26-11-12-32-18-8-6-5-7-17(18)26/h5-8,13-14H,9-12H2,1-4H3,(H,24,27)
InChIKeyCEHXGPSTLLLERM-UHFFFAOYSA-N
XLogP2.55
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
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-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 56559990
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513114
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
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-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 56582738
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
CID 56583111
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide (CID 56563553) is 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide is COc1cc(NC(=O)CCC(=O)N2CCOc3ccccc32)c(C(=O)N(C)C)cc1OC.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The InChIKey is CEHXGPSTLLLERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-25(2)23(29)15-13-19(30-3)20(31-4)14-16(15)24-21(27)9-10-22(28)26-11-12-32-18-8-6-5-7-17(18)26/h5-8,13-14H,9-12H2,1-4H3,(H,24,27).
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide has a molecular weight of 441.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 56563553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).