benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate

C35H31N3O5 — CID 22626001

About benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate

benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate (PubChem CID 22626001) has the molecular formula C35H31N3O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate
• PubChem CID: 22626001
• Molecular Formula: C35H31N3O5
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.23
• IUPAC Name: benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cc3cccc(OCCOC)c3cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C35H31N3O5/c1-41-18-19-42-32-13-7-10-25-20-30(31(21-29(25)32)35(40)43-22-23-8-3-2-4-9-23)27-11-5-6-12-28(27)34(39)38-26-16-14-24(15-17-26)33(36)37/h2-17,20-21H,18-19,22H2,1H3,(H3,36,37)(H,38,39)
• InChIKey: XFBGJOOBHSVLKE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 123.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate?

The IUPAC name of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate (CID 22626001) is benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate.

What is the SMILES notation for benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate?

The canonical SMILES for benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cc3cccc(OCCOC)c3cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate?

The InChIKey is XFBGJOOBHSVLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5/c1-41-18-19-42-32-13-7-10-25-20-30(31(21-29(25)32)35(40)43-22-23-8-3-2-4-9-23)27-11-5-6-12-28(27)34(39)38-26-16-14-24(15-17-26)33(36)37/h2-17,20-21H,18-19,22H2,1H3,(H3,36,37)(H,38,39).

What are the key properties of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate?

benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 22626001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).