[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate

C23H28F2N2O3 — CID 22219904

IUPAC[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CNCC(C)N1C(=O)OCc1c(F)cc(OCCCc2ccccc2)cc1F
InChIInChI=1S/C23H28F2N2O3/c1-16-13-26-14-17(2)27(16)23(28)30-15-20-21(24)11-19(12-22(20)25)29-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,16-17,26H,6,9-10,13-15H2,1-2H3
InChIKeyZGTBEHLVLWNURH-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.30
Rot. Bonds7

About [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate

[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate (PubChem CID 22219904) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate
PubChem CID22219904
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CNCC(C)N1C(=O)OCc1c(F)cc(OCCCc2ccccc2)cc1F
InChIInChI=1S/C23H28F2N2O3/c1-16-13-26-14-17(2)27(16)23(28)30-15-20-21(24)11-19(12-22(20)25)29-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,16-17,26H,6,9-10,13-15H2,1-2H3
InChIKeyZGTBEHLVLWNURH-UHFFFAOYSA-N
XLogP4.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate (CID 22219904) is [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate is CC1CNCC(C)N1C(=O)OCc1c(F)cc(OCCCc2ccccc2)cc1F.
What is the InChIKey of [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is ZGTBEHLVLWNURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-16-13-26-14-17(2)27(16)23(28)30-15-20-21(24)11-19(12-22(20)25)29-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,16-17,26H,6,9-10,13-15H2,1-2H3.
What are the key properties of [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
[2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(3-phenylpropoxy)phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 22219904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).