(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate

C₂₁H₂₁ClN₂O₃ — CID 162438921

About (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate

(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate (PubChem CID 162438921) has the molecular formula C₂₁H₂₁ClN₂O₃ and a molecular weight of 384.86 g/mol. Its IUPAC name is (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
• PubChem CID: 162438921
• Molecular Formula: C₂₁H₂₁ClN₂O₃
• Molecular Weight: 384.86 g/mol
• Exact Mass: 384.12
• IUPAC Name: (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
• SMILES: CCc1ccc(OC(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C21H21ClN2O3/c1-2-15-3-6-17(7-4-15)27-21(25)24-11-9-18(10-12-24)26-19-8-5-16(14-23)20(22)13-19/h3-8,13,18H,2,9-12H2,1H3
• InChIKey: SKZJPQUZXVTDGW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.86
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?

The IUPAC name of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate (CID 162438921) is (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate.

What is the SMILES notation for (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?

The canonical SMILES for (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate is CCc1ccc(OC(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1.

What is the InChIKey of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?

The InChIKey is SKZJPQUZXVTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-2-15-3-6-17(7-4-15)27-21(25)24-11-9-18(10-12-24)26-19-8-5-16(14-23)20(22)13-19/h3-8,13,18H,2,9-12H2,1H3.

What are the key properties of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?

(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 162438921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162438921 — identifiers, structure, computed properties (public domain)

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