3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide

C25H22BrCl2N5O2 — CID 135855949

About 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide

3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide (PubChem CID 135855949) has the molecular formula C25H22BrCl2N5O2 and a molecular weight of 575.29 g/mol. Its IUPAC name is 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
• PubChem CID: 135855949
• Molecular Formula: C25H22BrCl2N5O2
• Molecular Weight: 575.29 g/mol
• Exact Mass: 573.03
• IUPAC Name: 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(CCC(=O)NCCc4ccc(Cl)cc4Cl)cc(Br)c3O)[nH]c2c1
• InChI: InChI=1S/C25H22BrCl2N5O2/c26-18-10-13(1-6-22(34)31-8-7-14-2-4-16(27)12-19(14)28)9-17(23(18)35)25-32-20-5-3-15(24(29)30)11-21(20)33-25/h2-5,9-12,35H,1,6-8H2,(H3,29,30)(H,31,34)(H,32,33)
• InChIKey: RHSYZIFJMDANRM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 127.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.29
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The IUPAC name of 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide (CID 135855949) is 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide.

What is the SMILES notation for 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The canonical SMILES for 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide is [H]/N=C(\N)c1ccc2nc(-c3cc(CCC(=O)NCCc4ccc(Cl)cc4Cl)cc(Br)c3O)[nH]c2c1.

What is the InChIKey of 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The InChIKey is RHSYZIFJMDANRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N5O2/c26-18-10-13(1-6-22(34)31-8-7-14-2-4-16(27)12-19(14)28)9-17(23(18)35)25-32-20-5-3-15(24(29)30)11-21(20)33-25/h2-5,9-12,35H,1,6-8H2,(H3,29,30)(H,31,34)(H,32,33).

What are the key properties of 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide has a molecular weight of 575.29 g/mol, XLogP of 5.58, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 135855949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).