ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate

C28H28N4O6 — CID 25107706

IUPACethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate
SMILES[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N(CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1
InChIInChI=1S/C28H28N4O6/c1-3-36-24(33)16-32(21-7-5-4-6-8-21)26(34)20-13-14-22-23(15-20)38-28(27(35)31(22)2)37-17-18-9-11-19(12-10-18)25(29)30/h4-15,28H,3,16-17H2,1-2H3,(H3,29,30)
InChIKeyZAFQXFCKRWUKCR-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.08
Rot. Bonds9

About ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate

ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate (PubChem CID 25107706) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate
PubChem CID25107706
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Nameethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate
SMILES[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N(CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1
InChIInChI=1S/C28H28N4O6/c1-3-36-24(33)16-32(21-7-5-4-6-8-21)26(34)20-13-14-22-23(15-20)38-28(27(35)31(22)2)37-17-18-9-11-19(12-10-18)25(29)30/h4-15,28H,3,16-17H2,1-2H3,(H3,29,30)
InChIKeyZAFQXFCKRWUKCR-UHFFFAOYSA-N
XLogP3.08
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate (CID 25107706) is ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate is [H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N(CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1.
What is the InChIKey of ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate?
The InChIKey is ZAFQXFCKRWUKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-3-36-24(33)16-32(21-7-5-4-6-8-21)26(34)20-13-14-22-23(15-20)38-28(27(35)31(22)2)37-17-18-9-11-19(12-10-18)25(29)30/h4-15,28H,3,16-17H2,1-2H3,(H3,29,30).
What are the key properties of ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate?
ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate has a molecular weight of 516.55 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]anilino)acetate is sourced from PubChem (CID 25107706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).