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

C24H34IN5O2 — CID 110041283

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

2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041283) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110041283
• Molecular Formula: C24H34IN5O2
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1cccc(N2CCCC(N/C(=N/Cc3ccccc3)NCC(=O)N(C)C)C2)c1.I
• InChI: InChI=1S/C24H33N5O2.HI/c1-28(2)23(30)17-26-24(25-16-19-9-5-4-6-10-19)27-20-11-8-14-29(18-20)21-12-7-13-22(15-21)31-3;/h4-7,9-10,12-13,15,20H,8,11,14,16-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: XVYFKHZYKZYAHT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	3.11
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'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041283) is 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1cccc(N2CCCC(N/C(=N/Cc3ccccc3)NCC(=O)N(C)C)C2)c1.I.

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

The InChIKey is XVYFKHZYKZYAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-28(2)23(30)17-26-24(25-16-19-9-5-4-6-10-19)27-20-11-8-14-29(18-20)21-12-7-13-22(15-21)31-3;/h4-7,9-10,12-13,15,20H,8,11,14,16-18H2,1-3H3,(H2,25,26,27);1H.

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

2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-benzyl-N-[1-(3-methoxyphenyl)piperidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).