3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one

C27H30ClN3O3 — CID 74496634

About 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one

3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 74496634) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 74496634
• Molecular Formula: C27H30ClN3O3
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: CN(Cc1ccc(OCC2CCCN(C(=O)C=Cc3ccccc3Cl)C2)cc1)Cc1ccon1
• InChI: InChI=1S/C27H30ClN3O3/c1-30(19-24-14-16-34-29-24)17-21-8-11-25(12-9-21)33-20-22-5-4-15-31(18-22)27(32)13-10-23-6-2-3-7-26(23)28/h2-3,6-14,16,22H,4-5,15,17-20H2,1H3
• InChIKey: LGSURZLSZFODIJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one (CID 74496634) is 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one is CN(Cc1ccc(OCC2CCCN(C(=O)C=Cc3ccccc3Cl)C2)cc1)Cc1ccon1.

What is the InChIKey of 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is LGSURZLSZFODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-30(19-24-14-16-34-29-24)17-21-8-11-25(12-9-21)33-20-22-5-4-15-31(18-22)27(32)13-10-23-6-2-3-7-26(23)28/h2-3,6-14,16,22H,4-5,15,17-20H2,1H3.

What are the key properties of 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 480.01 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74496634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).