ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate

C28H46N2O4 — CID 22492993

IUPACethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C3CCC(OCCCCCCCCOC)CC3)CC2)cc1
InChIInChI=1S/C28H46N2O4/c1-3-33-28(31)24-10-12-25(13-11-24)29-18-20-30(21-19-29)26-14-16-27(17-15-26)34-23-9-7-5-4-6-8-22-32-2/h10-13,26-27H,3-9,14-23H2,1-2H3
InChIKeyYEPIUUIRDKRLII-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.30
Rot. Bonds14

About ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate

ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate (PubChem CID 22492993) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate
PubChem CID22492993
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Nameethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C3CCC(OCCCCCCCCOC)CC3)CC2)cc1
InChIInChI=1S/C28H46N2O4/c1-3-33-28(31)24-10-12-25(13-11-24)29-18-20-30(21-19-29)26-14-16-27(17-15-26)34-23-9-7-5-4-6-8-22-32-2/h10-13,26-27H,3-9,14-23H2,1-2H3
InChIKeyYEPIUUIRDKRLII-UHFFFAOYSA-N
XLogP5.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
CID 22713170
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate
CID 22492888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate (CID 22492993) is ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C3CCC(OCCCCCCCCOC)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate?
The InChIKey is YEPIUUIRDKRLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-3-33-28(31)24-10-12-25(13-11-24)29-18-20-30(21-19-29)26-14-16-27(17-15-26)34-23-9-7-5-4-6-8-22-32-2/h10-13,26-27H,3-9,14-23H2,1-2H3.
What are the key properties of ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate has a molecular weight of 474.69 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 22492993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).