N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide

C₁₉H₂₀N₄S — CID 18765759

About N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide

N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide (PubChem CID 18765759) has the molecular formula C₁₉H₂₀N₄S and a molecular weight of 336.46 g/mol. Its IUPAC name is N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide
• PubChem CID: 18765759
• Molecular Formula: C₁₉H₂₀N₄S
• Molecular Weight: 336.46 g/mol
• Exact Mass: 336.14
• IUPAC Name: N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide
• SMILES: N/C(=N\c1ccc(CCNCc2ccncc2)cc1)c1cccs1
• InChI: InChI=1S/C19H20N4S/c20-19(18-2-1-13-24-18)23-17-5-3-15(4-6-17)7-12-22-14-16-8-10-21-11-9-16/h1-6,8-11,13,22H,7,12,14H2,(H2,20,23)
• InChIKey: NKVCOKNFSLBVGX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 63.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.46
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?

The IUPAC name of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide (CID 18765759) is N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide.

What is the SMILES notation for N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?

The canonical SMILES for N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(CCNCc2ccncc2)cc1)c1cccs1.

What is the InChIKey of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?

The InChIKey is NKVCOKNFSLBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c20-19(18-2-1-13-24-18)23-17-5-3-15(4-6-17)7-12-22-14-16-8-10-21-11-9-16/h1-6,8-11,13,22H,7,12,14H2,(H2,20,23).

What are the key properties of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?

N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 336.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 18765759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18765759 — identifiers, structure, computed properties (public domain)

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