4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide

C₁₂H₁₈ClNOS — CID 63308182

About 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide

4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 63308182) has the molecular formula C₁₂H₁₈ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
• PubChem CID: 63308182
• Molecular Formula: C₁₂H₁₈ClNOS
• Molecular Weight: 259.80 g/mol
• Exact Mass: 259.08
• IUPAC Name: 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
• SMILES: CC(C)N(Cc1cccs1)C(=O)CCCCl
• InChI: InChI=1S/C12H18ClNOS/c1-10(2)14(12(15)6-3-7-13)9-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3
• InChIKey: CGRKELJJRIXNNN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.80
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?

The IUPAC name of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide (CID 63308182) is 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide.

What is the SMILES notation for 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?

The canonical SMILES for 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide is CC(C)N(Cc1cccs1)C(=O)CCCCl.

What is the InChIKey of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?

The InChIKey is CGRKELJJRIXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-10(2)14(12(15)6-3-7-13)9-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3.

What are the key properties of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?

4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 259.80 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 63308182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63308182 — identifiers, structure, computed properties (public domain)

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