N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide

C₁₈H₂₉N₃O — CID 110955508

About N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide (PubChem CID 110955508) has the molecular formula C₁₈H₂₉N₃O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide
• PubChem CID: 110955508
• Molecular Formula: C₁₈H₂₉N₃O
• Molecular Weight: 303.45 g/mol
• Exact Mass: 303.23
• IUPAC Name: N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide
• SMILES: CCN/C(=N\CCCCOc1ccc(C)cc1)N1CCCC1
• InChI: InChI=1S/C18H29N3O/c1-3-19-18(21-13-5-6-14-21)20-12-4-7-15-22-17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3,(H,19,20)
• InChIKey: NNCMVHRBFWSJOX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?

The IUPAC name of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide (CID 110955508) is N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCOc1ccc(C)cc1)N1CCCC1.

What is the InChIKey of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?

The InChIKey is NNCMVHRBFWSJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-19-18(21-13-5-6-14-21)20-12-4-7-15-22-17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3,(H,19,20).

What are the key properties of N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide?

N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 303.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110955508 — identifiers, structure, computed properties (public domain)

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