methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate

C26H36N2O2 — CID 142045214

IUPACmethyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
SMILESCCc1ccc(N2CCN(CCCC(C)(CC(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H36N2O2/c1-4-22-11-13-24(14-12-22)28-19-17-27(18-20-28)16-8-15-26(2,21-25(29)30-3)23-9-6-5-7-10-23/h5-7,9-14H,4,8,15-21H2,1-3H3
InChIKeyZRCUAJVLJFWVLZ-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.67
Rot. Bonds9

About methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate

methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate (PubChem CID 142045214) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
PubChem CID142045214
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Namemethyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate
SMILESCCc1ccc(N2CCN(CCCC(C)(CC(=O)OC)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H36N2O2/c1-4-22-11-13-24(14-12-22)28-19-17-27(18-20-28)16-8-15-26(2,21-25(29)30-3)23-9-6-5-7-10-23/h5-7,9-14H,4,8,15-21H2,1-3H3
InChIKeyZRCUAJVLJFWVLZ-UHFFFAOYSA-N
XLogP4.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
The IUPAC name of methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate (CID 142045214) is methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate.
What is the SMILES notation for methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
The canonical SMILES for methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate is CCc1ccc(N2CCN(CCCC(C)(CC(=O)OC)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
The InChIKey is ZRCUAJVLJFWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-4-22-11-13-24(14-12-22)28-19-17-27(18-20-28)16-8-15-26(2,21-25(29)30-3)23-9-6-5-7-10-23/h5-7,9-14H,4,8,15-21H2,1-3H3.
What are the key properties of methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate?
methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate has a molecular weight of 408.59 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-ethylphenyl)piperazin-1-yl]-3-methyl-3-phenylhexanoate is sourced from PubChem (CID 142045214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).