2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone

C14H20FN3O — CID 55117982

IUPAC2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(NCC(=O)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C14H20FN3O/c1-11-9-12(3-4-13(11)15)16-10-14(19)18-7-5-17(2)6-8-18/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyYYKMVOBPRXKETJ-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.32
Rot. Bonds3

About 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 55117982) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID55117982
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(NCC(=O)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C14H20FN3O/c1-11-9-12(3-4-13(11)15)16-10-14(19)18-7-5-17(2)6-8-18/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyYYKMVOBPRXKETJ-UHFFFAOYSA-N
XLogP1.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
2-(3-acetylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 108995450
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995634
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 28969825
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 55117982) is 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(NCC(=O)N2CCN(C)CC2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YYKMVOBPRXKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-11-9-12(3-4-13(11)15)16-10-14(19)18-7-5-17(2)6-8-18/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 265.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55117982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).