2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone

C15H22FN3O — CID 43401971

IUPAC2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCCc2cccc(F)c2)CC1
InChIInChI=1S/C15H22FN3O/c1-18-7-9-19(10-8-18)15(20)12-17-6-5-13-3-2-4-14(16)11-13/h2-4,11,17H,5-10,12H2,1H3
InChIKeyMOGBYJDHXOWOJT-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.73
Rot. Bonds5

About 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 43401971) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID43401971
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCCc2cccc(F)c2)CC1
InChIInChI=1S/C15H22FN3O/c1-18-7-9-19(10-8-18)15(20)12-17-6-5-13-3-2-4-14(16)11-13/h2-4,11,17H,5-10,12H2,1H3
InChIKeyMOGBYJDHXOWOJT-UHFFFAOYSA-N
XLogP0.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[2-(3-fluorophenyl)ethylamino]acetamide
CID 43401960
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81364899
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111395525
3-(3-fluorophenyl)-N-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide
CID 110625625
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
CID 109006698
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one
CID 96576957
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
2-[2-(3-methoxyphenyl)ethylamino]-1-morpholin-4-ylethanone
CID 108994199
1-(4-methylpiperazin-1-yl)-2-[2-(2-methylpyrazol-3-yl)ethylamino]ethanone
CID 103006184

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone (CID 43401971) is 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNCCc2cccc(F)c2)CC1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MOGBYJDHXOWOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-18-7-9-19(10-8-18)15(20)12-17-6-5-13-3-2-4-14(16)11-13/h2-4,11,17H,5-10,12H2,1H3.
What are the key properties of 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 279.36 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 43401971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).