N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C21H34ClIN4O3 — CID 111648535

About N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111648535) has the molecular formula C21H34ClIN4O3 and a molecular weight of 552.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111648535
• Molecular Formula: C21H34ClIN4O3
• Molecular Weight: 552.89 g/mol
• Exact Mass: 552.14
• IUPAC Name: N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOC1)NCCC(=O)Nc1cccc(Cl)c1C.I
• InChI: InChI=1S/C21H33ClN4O3.HI/c1-3-23-21(24-10-5-12-28-14-17-9-13-29-15-17)25-11-8-20(27)26-19-7-4-6-18(22)16(19)2;/h4,6-7,17H,3,5,8-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: VEUJAMKFVYYMEB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111648535) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)NCCC(=O)Nc1cccc(Cl)c1C.I.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is VEUJAMKFVYYMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3.HI/c1-3-23-21(24-10-5-12-28-14-17-9-13-29-15-17)25-11-8-20(27)26-19-7-4-6-18(22)16(19)2;/h4,6-7,17H,3,5,8-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 552.89 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111648535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).