2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C21H29ClIN5O2 — CID 111680205

About 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111680205) has the molecular formula C21H29ClIN5O2 and a molecular weight of 545.85 g/mol. Its IUPAC name is 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• PubChem CID: 111680205
• Molecular Formula: C21H29ClIN5O2
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.11
• IUPAC Name: 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)N(C)CCc1ccccn1)NCC(C)Oc1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H28ClN5O2.HI/c1-16(29-19-9-7-17(22)8-10-19)14-25-21(23-2)26-15-20(28)27(3)13-11-18-6-4-5-12-24-18;/h4-10,12,16H,11,13-15H2,1-3H3,(H2,23,25,26);1H
• InChIKey: HNKVZNCMDCKNPR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	2.99
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 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111680205) is 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CCc1ccccn1)NCC(C)Oc1ccc(Cl)cc1.I.

What is the InChIKey of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The InChIKey is HNKVZNCMDCKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2.HI/c1-16(29-19-9-7-17(22)8-10-19)14-25-21(23-2)26-15-20(28)27(3)13-11-18-6-4-5-12-24-18;/h4-10,12,16H,11,13-15H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 545.85 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111680205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).