N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H33BrIN5O — CID 111261722

About N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111261722) has the molecular formula C20H33BrIN5O and a molecular weight of 566.33 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111261722
• Molecular Formula: C20H33BrIN5O
• Molecular Weight: 566.33 g/mol
• Exact Mass: 565.09
• IUPAC Name: N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1CC)NCCC(=O)Nc1cc(Br)ccc1C.I
• InChI: InChI=1S/C20H32BrN5O.HI/c1-4-22-20(24-14-17-7-6-12-26(17)5-2)23-11-10-19(27)25-18-13-16(21)9-8-15(18)3;/h8-9,13,17H,4-7,10-12,14H2,1-3H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: WSTDQTZVEXNGEY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.33
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111261722) is N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCC(=O)Nc1cc(Br)ccc1C.I.

What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is WSTDQTZVEXNGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN5O.HI/c1-4-22-20(24-14-17-7-6-12-26(17)5-2)23-11-10-19(27)25-18-13-16(21)9-8-15(18)3;/h8-9,13,17H,4-7,10-12,14H2,1-3H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 566.33 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).