methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate

C22H23N3O6 — CID 56560097

IUPACmethyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C22H23N3O6/c1-30-21(28)14-23-22(29)15-6-8-16(9-7-15)24-19(26)10-11-20(27)25-12-13-31-18-5-3-2-4-17(18)25/h2-9H,10-14H2,1H3,(H,23,29)(H,24,26)
InChIKeyJZMBKBZAXMDVIK-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.73
Rot. Bonds7

About methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate (PubChem CID 56560097) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
PubChem CID56560097
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C22H23N3O6/c1-30-21(28)14-23-22(29)15-6-8-16(9-7-15)24-19(26)10-11-20(27)25-12-13-31-18-5-3-2-4-17(18)25/h2-9H,10-14H2,1H3,(H,23,29)(H,24,26)
InChIKeyJZMBKBZAXMDVIK-UHFFFAOYSA-N
XLogP1.73
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 56563066
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]butanamide
CID 56562616
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
CID 46584733
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-oxobutanamide
CID 56567481
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate (CID 56560097) is methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate?
The InChIKey is JZMBKBZAXMDVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-30-21(28)14-23-22(29)15-6-8-16(9-7-15)24-19(26)10-11-20(27)25-12-13-31-18-5-3-2-4-17(18)25/h2-9H,10-14H2,1H3,(H,23,29)(H,24,26).
What are the key properties of methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate has a molecular weight of 425.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 56560097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).