N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide

C21H37ClIN5O — CID 110998640

About N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide

N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 110998640) has the molecular formula C21H37ClIN5O and a molecular weight of 537.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
• PubChem CID: 110998640
• Molecular Formula: C21H37ClIN5O
• Molecular Weight: 537.92 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCCCC(=O)Nc1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H36ClN5O.HI/c1-5-27(6-2)16-8-9-17(3)25-21(23-4)24-15-7-10-20(28)26-19-13-11-18(22)12-14-19;/h11-14,17H,5-10,15-16H2,1-4H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: ZRWVTGBJVOHBSU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?

The IUPAC name of N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (CID 110998640) is N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.

What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?

The canonical SMILES for N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCCC(=O)Nc1ccc(Cl)cc1.I.

What is the InChIKey of N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?

The InChIKey is ZRWVTGBJVOHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClN5O.HI/c1-5-27(6-2)16-8-9-17(3)25-21(23-4)24-15-7-10-20(28)26-19-13-11-18(22)12-14-19;/h11-14,17H,5-10,15-16H2,1-4H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?

N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 537.92 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 110998640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).