N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

C16H22FN3O2 — CID 3443634

IUPACN-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCN1CCN(C(=O)CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O2/c1-19-8-10-20(11-9-19)16(22)7-6-15(21)18-12-13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3,(H,18,21)
InChIKeyUNSDCWQDTKQGAC-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.00
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 3443634) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
PubChem CID3443634
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCN1CCN(C(=O)CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O2/c1-19-8-10-20(11-9-19)16(22)7-6-15(21)18-12-13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3,(H,18,21)
InChIKeyUNSDCWQDTKQGAC-UHFFFAOYSA-N
XLogP1.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (CID 3443634) is N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is CN1CCN(C(=O)CCC(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is UNSDCWQDTKQGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-19-8-10-20(11-9-19)16(22)7-6-15(21)18-12-13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3,(H,18,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 307.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 3443634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).