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

C22H36IN5O4 — CID 110048287

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

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048287) has the molecular formula C22H36IN5O4 and a molecular weight of 561.47 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048287
• Molecular Formula: C22H36IN5O4
• Molecular Weight: 561.47 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COCCC(=O)N1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1.I
• InChI: InChI=1S/C22H35N5O4.HI/c1-26(2)21(29)16-24-22(23-15-17-5-7-19(31-4)8-6-17)25-18-9-12-27(13-10-18)20(28)11-14-30-3;/h5-8,18H,9-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: VLCGRRNGSAXGJE-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048287) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COCCC(=O)N1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1.I.

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

The InChIKey is VLCGRRNGSAXGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4.HI/c1-26(2)21(29)16-24-22(23-15-17-5-7-19(31-4)8-6-17)25-18-9-12-27(13-10-18)20(28)11-14-30-3;/h5-8,18H,9-16H2,1-4H3,(H2,23,24,25);1H.

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

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 561.47 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).