methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate

C18H28N2O2 — CID 2727776

IUPACmethyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate
SMILESCOC(=O)CCCCCN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C18H28N2O2/c1-16-7-9-17(10-8-16)20-14-12-19(13-15-20)11-5-3-4-6-18(21)22-2/h7-10H,3-6,11-15H2,1-2H3
InChIKeyMIBRCZYMDCPSGA-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.85
Rot. Bonds7

About methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate

methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate (PubChem CID 2727776) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate
PubChem CID2727776
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namemethyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate
SMILESCOC(=O)CCCCCN1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C18H28N2O2/c1-16-7-9-17(10-8-16)20-14-12-19(13-15-20)11-5-3-4-6-18(21)22-2/h7-10H,3-6,11-15H2,1-2H3
InChIKeyMIBRCZYMDCPSGA-UHFFFAOYSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate?
The IUPAC name of methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate (CID 2727776) is methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate?
The canonical SMILES for methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate is COC(=O)CCCCCN1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate?
The InChIKey is MIBRCZYMDCPSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-16-7-9-17(10-8-16)20-14-12-19(13-15-20)11-5-3-4-6-18(21)22-2/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate?
methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate has a molecular weight of 304.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-methylphenyl)piperazin-1-yl]hexanoate is sourced from PubChem (CID 2727776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).