[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate

C22H27FN2O3 — CID 22219887

IUPAC[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
SMILESCC1CNCCN1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-17-15-24-11-12-25(17)22(26)28-16-19-14-20(9-10-21(19)23)27-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,17,24H,5,8,11-13,15-16H2,1H3
InChIKeyXHCLISZIQBVVBQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.77
Rot. Bonds7

About [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate

[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate (PubChem CID 22219887) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
PubChem CID22219887
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
SMILESCC1CNCCN1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-17-15-24-11-12-25(17)22(26)28-16-19-14-20(9-10-21(19)23)27-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,17,24H,5,8,11-13,15-16H2,1H3
InChIKeyXHCLISZIQBVVBQ-UHFFFAOYSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.77
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-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
The IUPAC name of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate (CID 22219887) is [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
The canonical SMILES for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate is CC1CNCCN1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F.
What is the InChIKey of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
The InChIKey is XHCLISZIQBVVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-17-15-24-11-12-25(17)22(26)28-16-19-14-20(9-10-21(19)23)27-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,17,24H,5,8,11-13,15-16H2,1H3.
What are the key properties of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 22219887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).