N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H28ClIN4O2 — CID 111556663

About N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111556663) has the molecular formula C22H28ClIN4O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111556663
• Molecular Formula: C22H28ClIN4O2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.09
• IUPAC Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C=CCOc1ccccc1CN/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl.I
• InChI: InChI=1S/C22H27ClN4O2.HI/c1-4-13-29-20-8-6-5-7-17(20)15-26-22(24-3)25-12-11-21(28)27-19-10-9-16(2)14-18(19)23;/h4-10,14H,1,11-13,15H2,2-3H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: ZTBZOGWMVYMAQG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	4.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111556663) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCCC(=O)Nc1ccc(C)cc1Cl.I.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is ZTBZOGWMVYMAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2.HI/c1-4-13-29-20-8-6-5-7-17(20)15-26-22(24-3)25-12-11-21(28)27-19-10-9-16(2)14-18(19)23;/h4-10,14H,1,11-13,15H2,2-3H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 542.85 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111556663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).