methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate

C36H43ClN2O5 — CID 44527165

About methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate

methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate (PubChem CID 44527165) has the molecular formula C36H43ClN2O5 and a molecular weight of 619.20 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate
• PubChem CID: 44527165
• Molecular Formula: C36H43ClN2O5
• Molecular Weight: 619.20 g/mol
• Exact Mass: 618.29
• IUPAC Name: methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate
• SMILES: COC(=O)COc1cc(C(=O)NCCCCN2CCC(c3ccc4c(c3OC)CCCC4)CC2)ccc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C36H43ClN2O5/c1-42-34(40)24-44-33-23-28(12-15-30(33)26-9-13-29(37)14-10-26)36(41)38-19-5-6-20-39-21-17-27(18-22-39)32-16-11-25-7-3-4-8-31(25)35(32)43-2/h9-16,23,27H,3-8,17-22,24H2,1-2H3,(H,38,41)
• InChIKey: WIFJTNJBEKEPSY-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.20
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate (CID 44527165) is methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate is COC(=O)COc1cc(C(=O)NCCCCN2CCC(c3ccc4c(c3OC)CCCC4)CC2)ccc1-c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate?

The InChIKey is WIFJTNJBEKEPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN2O5/c1-42-34(40)24-44-33-23-28(12-15-30(33)26-9-13-29(37)14-10-26)36(41)38-19-5-6-20-39-21-17-27(18-22-39)32-16-11-25-7-3-4-8-31(25)35(32)43-2/h9-16,23,27H,3-8,17-22,24H2,1-2H3,(H,38,41).

What are the key properties of methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate?

methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate has a molecular weight of 619.20 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate is sourced from PubChem (CID 44527165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).