(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate

C18H27FN2O3 — CID 22220005

IUPAC(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCCCCOc1ccc(F)c(COC(=O)N2C(C)CNCC2C)c1
InChIInChI=1S/C18H27FN2O3/c1-4-5-8-23-16-6-7-17(19)15(9-16)12-24-18(22)21-13(2)10-20-11-14(21)3/h6-7,9,13-14,20H,4-5,8,10-12H2,1-3H3
InChIKeyUMIZBJNISCIJPV-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.32
Rot. Bonds6

About (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate

(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate (PubChem CID 22220005) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
PubChem CID22220005
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCCCCOc1ccc(F)c(COC(=O)N2C(C)CNCC2C)c1
InChIInChI=1S/C18H27FN2O3/c1-4-5-8-23-16-6-7-17(19)15(9-16)12-24-18(22)21-13(2)10-20-11-14(21)3/h6-7,9,13-14,20H,4-5,8,10-12H2,1-3H3
InChIKeyUMIZBJNISCIJPV-UHFFFAOYSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.32
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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Related Compounds

(5-ethoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219866
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
CID 21021892
(2-fluoro-5-methoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69141668
(2,5-difluorophenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69140938
(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141844
[2-fluoro-5-(3-phenoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142341
(4-butoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910772
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143976
[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
CID 69141564
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437

Frequently Asked Questions

What is the IUPAC name of (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate (CID 22220005) is (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate is CCCCOc1ccc(F)c(COC(=O)N2C(C)CNCC2C)c1.
What is the InChIKey of (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is UMIZBJNISCIJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-4-5-8-23-16-6-7-17(19)15(9-16)12-24-18(22)21-13(2)10-20-11-14(21)3/h6-7,9,13-14,20H,4-5,8,10-12H2,1-3H3.
What are the key properties of (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate?
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 22220005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).