N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride

C₁₄H₂₂Cl₂FN₅ — CID 142722417

About N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride

N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride (PubChem CID 142722417) has the molecular formula C₁₄H₂₂Cl₂FN₅ and a molecular weight of 350.27 g/mol. Its IUPAC name is N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride
• PubChem CID: 142722417
• Molecular Formula: C₁₄H₂₂Cl₂FN₅
• Molecular Weight: 350.27 g/mol
• Exact Mass: 349.12
• IUPAC Name: N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride
• SMILES: CC1CCCN(/C(N)=N\C(N)=N\c2ccc(F)cc2)C1.Cl.Cl
• InChI: InChI=1S/C14H20FN5.2ClH/c1-10-3-2-8-20(9-10)14(17)19-13(16)18-12-6-4-11(15)5-7-12;;/h4-7,10H,2-3,8-9H2,1H3,(H4,16,17,18,19);2*1H
• InChIKey: XNVMBYXAMUBHDO-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.27
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

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'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride?

The IUPAC name of N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride (CID 142722417) is N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride.

What is the SMILES notation for N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride?

The canonical SMILES for N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride is CC1CCCN(/C(N)=N\C(N)=N\c2ccc(F)cc2)C1.Cl.Cl.

What is the InChIKey of N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride?

The InChIKey is XNVMBYXAMUBHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5.2ClH/c1-10-3-2-8-20(9-10)14(17)19-13(16)18-12-6-4-11(15)5-7-12;;/h4-7,10H,2-3,8-9H2,1H3,(H4,16,17,18,19);2*1H.

What are the key properties of N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride?

N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride has a molecular weight of 350.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142722417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142722417 — identifiers, structure, computed properties (public domain)

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