N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

C₁₁H₁₆N₄ — CID 176523415

About N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide

N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (PubChem CID 176523415) has the molecular formula C₁₁H₁₆N₄ and a molecular weight of 212.33 g/mol. Its IUPAC name is N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.

Molecular Properties

• Compound Name: N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
• PubChem CID: 176523415
• Molecular Formula: C₁₁H₁₆N₄
• Molecular Weight: 212.33 g/mol
• Exact Mass: 212.19
• IUPAC Name: N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
• SMILES: [H]/N=C(\C)N/C(N)=N/C([2H])([2H])C([2H])([2H])c1cc([2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C11H16N4/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H4,12,13,14,15)/i2D,3D,4D,5D,7D2,8D2
• InChIKey: RHNOFMBNSFLJPW-APZHOWBQSA-N
• XLogP: 1.13
• TPSA: 74.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.33
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?

The IUPAC name of N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide (CID 176523415) is N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide.

What is the SMILES notation for N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?

The canonical SMILES for N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is [H]/N=C(\C)N/C(N)=N/C([2H])([2H])C([2H])([2H])c1cc([2H])c([2H])c([2H])c1[2H].

What is the InChIKey of N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?

The InChIKey is RHNOFMBNSFLJPW-APZHOWBQSA-N. The full InChI is InChI=1S/C11H16N4/c1-9(12)15-11(13)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H4,12,13,14,15)/i2D,3D,4D,5D,7D2,8D2.

What are the key properties of N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide?

N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide has a molecular weight of 212.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[1,1,2,2-tetradeuterio-2-(2,3,4,5-tetradeuteriophenyl)ethyl]carbamimidoyl]ethanimidamide is sourced from PubChem (CID 176523415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176523415 — identifiers, structure, computed properties (public domain)

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