2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine

C17H27FN2O — CID 64843626

IUPAC2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine
SMILESCCC1(C)CNC(C)(C)CN1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-6-17(4)11-19-16(2,3)12-20(17)10-13-7-8-15(21-5)14(18)9-13/h7-9,19H,6,10-12H2,1-5H3
InChIKeyKMBZRXIWXBUJFO-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.19
Rot. Bonds4

About 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine

2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine (PubChem CID 64843626) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine.

Molecular Properties

Compound Name2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine
PubChem CID64843626
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine
SMILESCCC1(C)CNC(C)(C)CN1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-6-17(4)11-19-16(2,3)12-20(17)10-13-7-8-15(21-5)14(18)9-13/h7-9,19H,6,10-12H2,1-5H3
InChIKeyKMBZRXIWXBUJFO-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-ethyl-2,5,5-trimethylpiperazine
CID 64842460
1-[(3,4-dimethoxyphenyl)methyl]-2,2,5,5-tetramethylpiperazine
CID 64840494
1-[(2,6-difluorophenyl)methyl]-2-ethyl-2,5,5-trimethylpiperazine
CID 114934587
5-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylpiperazine
CID 64847317
2-ethyl-1-[(2-fluorophenyl)methyl]-2,5,5-trimethylpiperazine
CID 64843429
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64871622
1-[(2,3-difluorophenyl)methyl]-2-ethyl-2,5,5-trimethylpiperazine
CID 64838563
2-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,5,5-trimethylpiperazine
CID 65443657
6-[(3-fluoro-4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64844626
1-[(4-chlorophenyl)methyl]-2,5-diethyl-2,5-dimethylpiperazine
CID 64849867
1-[(3,4-difluorophenyl)methyl]-2,5-diethyl-2-methylpiperazine
CID 82925269
1-[(3,4-dichlorophenyl)methyl]-2,5-diethyl-2,5-dimethylpiperazine
CID 64849861

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine?
The IUPAC name of 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine (CID 64843626) is 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine.
What is the SMILES notation for 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine?
The canonical SMILES for 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine is CCC1(C)CNC(C)(C)CN1Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine?
The InChIKey is KMBZRXIWXBUJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-6-17(4)11-19-16(2,3)12-20(17)10-13-7-8-15(21-5)14(18)9-13/h7-9,19H,6,10-12H2,1-5H3.
What are the key properties of 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine?
2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine has a molecular weight of 294.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2,5,5-trimethylpiperazine is sourced from PubChem (CID 64843626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).