benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate

C32H29N3O6 — CID 22626536

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate (PubChem CID 22626536) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
• PubChem CID: 22626536
• Molecular Formula: C32H29N3O6
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.21
• IUPAC Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(OCC(=O)OCC)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C32H29N3O6/c1-2-39-29(36)20-40-24-16-17-26(28(18-24)32(38)41-19-21-8-4-3-5-9-21)25-10-6-7-11-27(25)31(37)35-23-14-12-22(13-15-23)30(33)34/h3-18H,2,19-20H2,1H3,(H3,33,34)(H,35,37)
• InChIKey: PRACHZNRWYOZDV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 140.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate?

The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate (CID 22626536) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate.

What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate?

The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(OCC(=O)OCC)cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate?

The InChIKey is PRACHZNRWYOZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-2-39-29(36)20-40-24-16-17-26(28(18-24)32(38)41-19-21-8-4-3-5-9-21)25-10-6-7-11-27(25)31(37)35-23-14-12-22(13-15-23)30(33)34/h3-18H,2,19-20H2,1H3,(H3,33,34)(H,35,37).

What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate?

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate has a molecular weight of 551.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 22626536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).