2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C18H29ClIN5O2 — CID 111357423

About 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111357423) has the molecular formula C18H29ClIN5O2 and a molecular weight of 509.82 g/mol. Its IUPAC name is 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111357423
• Molecular Formula: C18H29ClIN5O2
• Molecular Weight: 509.82 g/mol
• Exact Mass: 509.11
• IUPAC Name: 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NCCOC)N1CCN(Cc2cccc(Cl)c2)CC1.I
• InChI: InChI=1S/C18H28ClN5O2.HI/c1-20-18(22-13-17(25)21-6-11-26-2)24-9-7-23(8-10-24)14-15-4-3-5-16(19)12-15;/h3-5,12H,6-11,13-14H2,1-2H3,(H,20,22)(H,21,25);1H
• InChIKey: IFGBKEZFOADPQD-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.82
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
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 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111357423) is 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)N1CCN(Cc2cccc(Cl)c2)CC1.I.

What is the InChIKey of 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

The InChIKey is IFGBKEZFOADPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O2.HI/c1-20-18(22-13-17(25)21-6-11-26-2)24-9-7-23(8-10-24)14-15-4-3-5-16(19)12-15;/h3-5,12H,6-11,13-14H2,1-2H3,(H,20,22)(H,21,25);1H.

What are the key properties of 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?

2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 509.82 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111357423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).