N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide

C19H26ClFN6O2 — CID 71175163

About N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide

N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 71175163) has the molecular formula C19H26ClFN6O2 and a molecular weight of 424.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 71175163
• Molecular Formula: C19H26ClFN6O2
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.18
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC1CCCCN1CCNCc1nonc1C(=NCO)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C19H26ClFN6O2/c1-13-4-2-3-8-27(13)9-7-22-11-17-18(26-29-25-17)19(23-12-28)24-14-5-6-16(21)15(20)10-14/h5-6,10,13,22,28H,2-4,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: IACARTSNHKSLIE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 98.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 71175163) is N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide is CC1CCCCN1CCNCc1nonc1C(=NCO)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is IACARTSNHKSLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN6O2/c1-13-4-2-3-8-27(13)9-7-22-11-17-18(26-29-25-17)19(23-12-28)24-14-5-6-16(21)15(20)10-14/h5-6,10,13,22,28H,2-4,7-9,11-12H2,1H3,(H,23,24).

What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide?

N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 424.91 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N'-(hydroxymethyl)-4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 71175163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).