4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide

C25H26Cl2N4O3 — CID 167152034

About 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide

4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide (PubChem CID 167152034) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide
• PubChem CID: 167152034
• Molecular Formula: C25H26Cl2N4O3
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.14
• IUPAC Name: 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide
• SMILES: CO/N=C(\N)c1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C2)cc1
• InChI: InChI=1S/C25H26Cl2N4O3/c1-32-30-25(28)16-7-9-17(10-8-16)31-12-11-18(13-31)33-14-19-23(29-34-24(19)15-5-6-15)22-20(26)3-2-4-21(22)27/h2-4,7-10,15,18H,5-6,11-14H2,1H3,(H2,28,30)
• InChIKey: LYQVKHDBDYTUDE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide?

The IUPAC name of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide (CID 167152034) is 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide.

What is the SMILES notation for 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide?

The canonical SMILES for 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide is CO/N=C(\N)c1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C2)cc1.

What is the InChIKey of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide?

The InChIKey is LYQVKHDBDYTUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c1-32-30-25(28)16-7-9-17(10-8-16)31-12-11-18(13-31)33-14-19-23(29-34-24(19)15-5-6-15)22-20(26)3-2-4-21(22)27/h2-4,7-10,15,18H,5-6,11-14H2,1H3,(H2,28,30).

What are the key properties of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide?

4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide has a molecular weight of 501.41 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide is sourced from PubChem (CID 167152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).