4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide

C31H32N4O2 — CID 20707956

About 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide

4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 20707956) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 20707956
• Molecular Formula: C31H32N4O2
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.25
• IUPAC Name: 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: [H]/N=C(\N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3cccc(N)c3)cc2)c1
• InChI: InChI=1S/C31H32N4O2/c32-28-11-5-9-25(19-28)23-12-14-24(15-13-23)31(37)35-29(18-21-6-2-1-3-7-21)27(20-36)17-22-8-4-10-26(16-22)30(33)34/h1-16,19,27,29,36H,17-18,20,32H2,(H3,33,34)(H,35,37)
• InChIKey: YHPXLIYZWSORLX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 125.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide (CID 20707956) is 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide is [H]/N=C(\N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3cccc(N)c3)cc2)c1.

What is the InChIKey of 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide?

The InChIKey is YHPXLIYZWSORLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c32-28-11-5-9-25(19-28)23-12-14-24(15-13-23)31(37)35-29(18-21-6-2-1-3-7-21)27(20-36)17-22-8-4-10-26(16-22)30(33)34/h1-16,19,27,29,36H,17-18,20,32H2,(H3,33,34)(H,35,37).

What are the key properties of 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide?

4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 4.41, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 20707956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).