[1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate

C26H39ClN2O3 — CID 13061545

About [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate

[1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate (PubChem CID 13061545) has the molecular formula C26H39ClN2O3 and a molecular weight of 463.06 g/mol. Its IUPAC name is [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate.

Molecular Properties

• Compound Name: [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate
• PubChem CID: 13061545
• Molecular Formula: C26H39ClN2O3
• Molecular Weight: 463.06 g/mol
• Exact Mass: 462.26
• IUPAC Name: [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate
• SMILES: CCC(=O)OC1(C(C)C(=O)N(C)C2CCCCC2)CCN(CCc2ccccc2Cl)CC1
• InChI: InChI=1S/C26H39ClN2O3/c1-4-24(30)32-26(20(2)25(31)28(3)22-11-6-5-7-12-22)15-18-29(19-16-26)17-14-21-10-8-9-13-23(21)27/h8-10,13,20,22H,4-7,11-12,14-19H2,1-3H3
• InChIKey: QMEQNFHRSZADSS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.06
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate?

The IUPAC name of [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate (CID 13061545) is [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate.

What is the SMILES notation for [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate?

The canonical SMILES for [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate is CCC(=O)OC1(C(C)C(=O)N(C)C2CCCCC2)CCN(CCc2ccccc2Cl)CC1.

What is the InChIKey of [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate?

The InChIKey is QMEQNFHRSZADSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN2O3/c1-4-24(30)32-26(20(2)25(31)28(3)22-11-6-5-7-12-22)15-18-29(19-16-26)17-14-21-10-8-9-13-23(21)27/h8-10,13,20,22H,4-7,11-12,14-19H2,1-3H3.

What are the key properties of [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate?

[1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate has a molecular weight of 463.06 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2-chlorophenyl)ethyl]-4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]piperidin-4-yl] propanoate is sourced from PubChem (CID 13061545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).