3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide

C₁₇H₁₆N₄O₂ — CID 135517132

About 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide

3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135517132) has the molecular formula C₁₇H₁₆N₄O₂ and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
• PubChem CID: 135517132
• Molecular Formula: C₁₇H₁₆N₄O₂
• Molecular Weight: 308.34 g/mol
• Exact Mass: 308.13
• IUPAC Name: 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
• SMILES: O=C(CCn1cnc2ccccc21)N/N=C/c1ccccc1O
• InChI: InChI=1S/C17H16N4O2/c22-16-8-4-1-5-13(16)11-19-20-17(23)9-10-21-12-18-14-6-2-3-7-15(14)21/h1-8,11-12,22H,9-10H2,(H,20,23)/b19-11+
• InChIKey: UMJWPFBRHSADFB-YBFXNURJSA-N
• XLogP: 2.28
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.34
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?

The IUPAC name of 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide (CID 135517132) is 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide.

What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?

The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide is O=C(CCn1cnc2ccccc21)N/N=C/c1ccccc1O.

What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?

The InChIKey is UMJWPFBRHSADFB-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-16-8-4-1-5-13(16)11-19-20-17(23)9-10-21-12-18-14-6-2-3-7-15(14)21/h1-8,11-12,22H,9-10H2,(H,20,23)/b19-11+.

What are the key properties of 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?

3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 308.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzimidazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135517132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135517132 — identifiers, structure, computed properties (public domain)

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