1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C22H32IN5O2 — CID 111571588

About 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111571588) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111571588
• Molecular Formula: C22H32IN5O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC1(C(=O)N(C)C)CCCC1.I
• InChI: InChI=1S/C22H31N5O2.HI/c1-4-23-21(25-16-22(12-8-9-13-22)20(28)27(2)3)24-15-18-14-19(29-26-18)17-10-6-5-7-11-17;/h5-7,10-11,14H,4,8-9,12-13,15-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: BOPSHFOSIXGGKX-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111571588) is 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCC1(C(=O)N(C)C)CCCC1.I.

What is the InChIKey of 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is BOPSHFOSIXGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-4-23-21(25-16-22(12-8-9-13-22)20(28)27(2)3)24-15-18-14-19(29-26-18)17-10-6-5-7-11-17;/h5-7,10-11,14H,4,8-9,12-13,15-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111571588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).