ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate

C29H32N4O5 — CID 25107571

About ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate

ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate (PubChem CID 25107571) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
• PubChem CID: 25107571
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
• SMILES: [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)C(=O)OCC)cc3O2)cc1
• InChI: InChI=1S/C29H32N4O5/c1-4-36-28(35)27(34)33(17-20-8-6-5-7-9-20)22-12-15-24-25(16-22)38-29(2,18-32(24)3)19-37-23-13-10-21(11-14-23)26(30)31/h5-16H,4,17-19H2,1-3H3,(H3,30,31)
• InChIKey: PZUWUDNQJZKYRR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?

The IUPAC name of ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate (CID 25107571) is ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate is [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)C(=O)OCC)cc3O2)cc1.

What is the InChIKey of ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?

The InChIKey is PZUWUDNQJZKYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-4-36-28(35)27(34)33(17-20-8-6-5-7-9-20)22-12-15-24-25(16-22)38-29(2,18-32(24)3)19-37-23-13-10-21(11-14-23)26(30)31/h5-16H,4,17-19H2,1-3H3,(H3,30,31).

What are the key properties of ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?

ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate has a molecular weight of 516.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate is sourced from PubChem (CID 25107571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).