N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H32IN5O2 — CID 111591514

About N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111591514) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111591514
• Molecular Formula: C22H32IN5O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCC(=O)NC1CCCC1.I
• InChI: InChI=1S/C22H31N5O2.HI/c1-3-23-22(24-13-12-20(28)26-18-6-4-5-7-18)25-14-19-15-29-21(27-19)17-10-8-16(2)9-11-17;/h8-11,15,18H,3-7,12-14H2,1-2H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: SZMLQIKWZAVOKF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111591514) is N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCC(=O)NC1CCCC1.I.

What is the InChIKey of N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is SZMLQIKWZAVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-3-23-22(24-13-12-20(28)26-18-6-4-5-7-18)25-14-19-15-29-21(27-19)17-10-8-16(2)9-11-17;/h8-11,15,18H,3-7,12-14H2,1-2H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111591514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).