acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide

C38H38N4O5 — CID 70282706

About acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide

acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide (PubChem CID 70282706) has the molecular formula C38H38N4O5 and a molecular weight of 630.75 g/mol. Its IUPAC name is acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
• PubChem CID: 70282706
• Molecular Formula: C38H38N4O5
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.28
• IUPAC Name: acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccc(-c4ccccc4)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C36H34N4O3.C2H4O2/c1-42-33-22-30(18-21-32(33)43-24-26-12-14-28(15-13-26)27-10-6-3-7-11-27)34(36(41)39-23-25-8-4-2-5-9-25)40-31-19-16-29(17-20-31)35(37)38;1-2(3)4/h2-22,34,40H,23-24H2,1H3,(H3,37,38)(H,39,41);1H3,(H,3,4)
• InChIKey: FOEPDMDGXKKJBQ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 146.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide?

The IUPAC name of acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide (CID 70282706) is acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide.

What is the SMILES notation for acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide?

The canonical SMILES for acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccc(-c4ccccc4)cc3)c(OC)c2)cc1.

What is the InChIKey of acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide?

The InChIKey is FOEPDMDGXKKJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3.C2H4O2/c1-42-33-22-30(18-21-32(33)43-24-26-12-14-28(15-13-26)27-10-6-3-7-11-27)34(36(41)39-23-25-8-4-2-5-9-25)40-31-19-16-29(17-20-31)35(37)38;1-2(3)4/h2-22,34,40H,23-24H2,1H3,(H3,37,38)(H,39,41);1H3,(H,3,4).

What are the key properties of acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide?

acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide has a molecular weight of 630.75 g/mol, XLogP of 6.79, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 70282706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).