3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole

C37H55ClN6O4 — CID 162229495

About 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole

3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 162229495) has the molecular formula C37H55ClN6O4 and a molecular weight of 683.34 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
• PubChem CID: 162229495
• Molecular Formula: C37H55ClN6O4
• Molecular Weight: 683.34 g/mol
• Exact Mass: 682.40
• IUPAC Name: 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
• SMILES: CC(C)Oc1ccccc1N1CCN(CC2CC(CCl)=NO2)CC1.CCC1=NOC(CN2CCN(c3ccccc3OC(C)C)CC2)C1
• InChI: InChI=1S/C19H29N3O2.C18H26ClN3O2/c1-4-16-13-17(24-20-16)14-21-9-11-22(12-10-21)18-7-5-6-8-19(18)23-15(2)3;1-14(2)23-18-6-4-3-5-17(18)22-9-7-21(8-10-22)13-16-11-15(12-19)20-24-16/h5-8,15,17H,4,9-14H2,1-3H3;3-6,14,16H,7-13H2,1-2H3
• InChIKey: ZVFLYMSGXGUYFW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 74.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.34
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?

The IUPAC name of 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole (CID 162229495) is 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole.

What is the SMILES notation for 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?

The canonical SMILES for 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole is CC(C)Oc1ccccc1N1CCN(CC2CC(CCl)=NO2)CC1.CCC1=NOC(CN2CCN(c3ccccc3OC(C)C)CC2)C1.

What is the InChIKey of 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?

The InChIKey is ZVFLYMSGXGUYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.C18H26ClN3O2/c1-4-16-13-17(24-20-16)14-21-9-11-22(12-10-21)18-7-5-6-8-19(18)23-15(2)3;1-14(2)23-18-6-4-3-5-17(18)22-9-7-21(8-10-22)13-16-11-15(12-19)20-24-16/h5-8,15,17H,4,9-14H2,1-3H3;3-6,14,16H,7-13H2,1-2H3.

What are the key properties of 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?

3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 683.34 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 162229495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).