[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate

C19H30N2O3 — CID 139690584

IUPAC[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCCCCN2CCNCC2)c(C)c1C
InChIInChI=1S/C19H30N2O3/c1-14-13-18(15(2)16(3)19(14)24-17(4)22)23-12-6-5-9-21-10-7-20-8-11-21/h13,20H,5-12H2,1-4H3
InChIKeyDZEFMXNIBRBRLK-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.60
Rot. Bonds7

About [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate

[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate (PubChem CID 139690584) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate.

Molecular Properties

Compound Name[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate
PubChem CID139690584
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCCCCN2CCNCC2)c(C)c1C
InChIInChI=1S/C19H30N2O3/c1-14-13-18(15(2)16(3)19(14)24-17(4)22)23-12-6-5-9-21-10-7-20-8-11-21/h13,20H,5-12H2,1-4H3
InChIKeyDZEFMXNIBRBRLK-UHFFFAOYSA-N
XLogP2.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate
CID 139690589
4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol
CID 10853299
1-[5-(4-chloro-2-methylphenoxy)pentyl]piperazine
CID 5154793
1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]piperazine
CID 2195012
1-[4-(2,5-dimethyl-4-propoxyphenyl)butyl]piperazine
CID 83940966
1-[4-(2,6-dimethyl-4-propoxyphenyl)butyl]piperazine
CID 83940345
1-[5-(2-tert-butyl-4-methylphenoxy)pentyl]piperazine
CID 5223642
1-[4-(2,5-dichlorophenoxy)butyl]piperazine
CID 2299434
1-[3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)propyl]piperazine
CID 83940725
1-(2,3-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266393
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
1-[2-(4,5-difluoro-2-methylphenoxy)ethyl]piperazine
CID 114276739

Frequently Asked Questions

What is the IUPAC name of [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate?
The IUPAC name of [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate (CID 139690584) is [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate.
What is the SMILES notation for [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate?
The canonical SMILES for [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate is CC(=O)Oc1c(C)cc(OCCCCN2CCNCC2)c(C)c1C.
What is the InChIKey of [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate?
The InChIKey is DZEFMXNIBRBRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-14-13-18(15(2)16(3)19(14)24-17(4)22)23-12-6-5-9-21-10-7-20-8-11-21/h13,20H,5-12H2,1-4H3.
What are the key properties of [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate?
[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate has a molecular weight of 334.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate is sourced from PubChem (CID 139690584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).