4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide

C₁₃H₂₁N₃O — CID 171391868

About 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide

4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 171391868) has the molecular formula C₁₃H₂₁N₃O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide
• PubChem CID: 171391868
• Molecular Formula: C₁₃H₂₁N₃O
• Molecular Weight: 239.36 g/mol
• Exact Mass: 239.19
• IUPAC Name: 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide
• SMILES: [2H]c1c([2H])c(C(=O)NCCN(CC)CC)c([2H])c([2H])c1N
• InChI: InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/i5D,6D,7D,8D
• InChIKey: REQCZEXYDRLIBE-KDWZCNHSSA-N
• XLogP: 1.34
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.36
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide?

The IUPAC name of 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide (CID 171391868) is 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide.

What is the SMILES notation for 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide?

The canonical SMILES for 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide is [2H]c1c([2H])c(C(=O)NCCN(CC)CC)c([2H])c([2H])c1N.

What is the InChIKey of 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide?

The InChIKey is REQCZEXYDRLIBE-KDWZCNHSSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/i5D,6D,7D,8D.

What are the key properties of 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide?

4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 239.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2,3,5,6-tetradeuterio-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 171391868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171391868 — identifiers, structure, computed properties (public domain)

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