N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

C₂₀H₃₉IN₄O₃ — CID 109449146

About N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 109449146) has the molecular formula C₂₀H₃₉IN₄O₃ and a molecular weight of 510.46 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 109449146
• Molecular Formula: C₂₀H₃₉IN₄O₃
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
• SMILES: CCNC(=O)C(C)(C)CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C20H38N4O3.HI/c1-5-22-18(25)20(2,3)15-23-19(21-4)24-11-9-16(10-12-24)27-14-17-8-6-7-13-26-17;/h16-17H,5-15H2,1-4H3,(H,21,23)(H,22,25);1H
• InChIKey: RQSXRHUPVOTYDL-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	2.39
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 N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (CID 109449146) is N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is CCNC(=O)C(C)(C)CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

The InChIKey is RQSXRHUPVOTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3.HI/c1-5-22-18(25)20(2,3)15-23-19(21-4)24-11-9-16(10-12-24)27-14-17-8-6-7-13-26-17;/h16-17H,5-15H2,1-4H3,(H,21,23)(H,22,25);1H.

What are the key properties of N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109449146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109449146 — identifiers, structure, computed properties (public domain)

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