1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea

C28H26N4O3 — CID 143708881

About 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea

1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea (PubChem CID 143708881) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea
• PubChem CID: 143708881
• Molecular Formula: C28H26N4O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.20
• IUPAC Name: 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea
• SMILES: [H]/N=C(/CC(NC(=O)Nc1ccccc1COc1ccccc1)c1ccccc1O)c1cccnc1
• InChI: InChI=1S/C28H26N4O3/c29-24(20-10-8-16-30-18-20)17-26(23-13-5-7-15-27(23)33)32-28(34)31-25-14-6-4-9-21(25)19-35-22-11-2-1-3-12-22/h1-16,18,26,29,33H,17,19H2,(H2,31,32,34)/b29-24-
• InChIKey: AVZXUUCEMVGSGE-OLFWJLLRSA-N
• XLogP: 5.69
• TPSA: 107.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea?

The IUPAC name of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea (CID 143708881) is 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea.

What is the SMILES notation for 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea?

The canonical SMILES for 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea is [H]/N=C(/CC(NC(=O)Nc1ccccc1COc1ccccc1)c1ccccc1O)c1cccnc1.

What is the InChIKey of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea?

The InChIKey is AVZXUUCEMVGSGE-OLFWJLLRSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-24(20-10-8-16-30-18-20)17-26(23-13-5-7-15-27(23)33)32-28(34)31-25-14-6-4-9-21(25)19-35-22-11-2-1-3-12-22/h1-16,18,26,29,33H,17,19H2,(H2,31,32,34)/b29-24-.

What are the key properties of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea?

1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea has a molecular weight of 466.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea is sourced from PubChem (CID 143708881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).