2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide

C28H32ClN3O4 — CID 46187865

About 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide

2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 46187865) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 46187865
• Molecular Formula: C28H32ClN3O4
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.21
• IUPAC Name: 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide
• SMILES: Cc1noc(NC(=O)N2CCC3(CC2)CC(c2cccc(OCCOc4ccccc4Cl)c2)C3)c1C
• InChI: InChI=1S/C28H32ClN3O4/c1-19-20(2)31-36-26(19)30-27(33)32-12-10-28(11-13-32)17-22(18-28)21-6-5-7-23(16-21)34-14-15-35-25-9-4-3-8-24(25)29/h3-9,16,22H,10-15,17-18H2,1-2H3,(H,30,33)
• InChIKey: YCSOQFCZGQOFSX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide (CID 46187865) is 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide is Cc1noc(NC(=O)N2CCC3(CC2)CC(c2cccc(OCCOc4ccccc4Cl)c2)C3)c1C.

What is the InChIKey of 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide?

The InChIKey is YCSOQFCZGQOFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-19-20(2)31-36-26(19)30-27(33)32-12-10-28(11-13-32)17-22(18-28)21-6-5-7-23(16-21)34-14-15-35-25-9-4-3-8-24(25)29/h3-9,16,22H,10-15,17-18H2,1-2H3,(H,30,33).

What are the key properties of 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide?

2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 510.03 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 46187865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).