2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C24H33FIN5O2 — CID 110041265

About 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041265) has the molecular formula C24H33FIN5O2 and a molecular weight of 569.46 g/mol. Its IUPAC name is 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110041265
• Molecular Formula: C24H33FIN5O2
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.17
• IUPAC Name: 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCCN(c3cccc(F)c3)C2)cc1.I
• InChI: InChI=1S/C24H32FN5O2.HI/c1-29(2)23(31)16-27-24(26-15-18-9-11-22(32-3)12-10-18)28-20-7-5-13-30(17-20)21-8-4-6-19(25)14-21;/h4,6,8-12,14,20H,5,7,13,15-17H2,1-3H3,(H2,26,27,28);1H
• InChIKey: RATWBVNVJNUOHK-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	3.24
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-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041265) is 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCCN(c3cccc(F)c3)C2)cc1.I.

What is the InChIKey of 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RATWBVNVJNUOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2.HI/c1-29(2)23(31)16-27-24(26-15-18-9-11-22(32-3)12-10-18)28-20-7-5-13-30(17-20)21-8-4-6-19(25)14-21;/h4,6,8-12,14,20H,5,7,13,15-17H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 569.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).