acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide

C17H27FN4O2 — CID 143923829

IUPACacetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N2CCNCC2)c(F)c1.CC(N)=O
InChIInChI=1S/C15H22FN3O.C2H5NO/c1-11(2)9-15(20)18-12-3-4-14(13(16)10-12)19-7-5-17-6-8-19;1-2(3)4/h3-4,10-11,17H,5-9H2,1-2H3,(H,18,20);1H3,(H2,3,4)
InChIKeyXYIYCWGWFGFGPB-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.71
Rot. Bonds4

About acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide

acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide (PubChem CID 143923829) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Nameacetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide
PubChem CID143923829
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Nameacetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N2CCNCC2)c(F)c1.CC(N)=O
InChIInChI=1S/C15H22FN3O.C2H5NO/c1-11(2)9-15(20)18-12-3-4-14(13(16)10-12)19-7-5-17-6-8-19;1-2(3)4/h3-4,10-11,17H,5-9H2,1-2H3,(H,18,20);1H3,(H2,3,4)
InChIKeyXYIYCWGWFGFGPB-UHFFFAOYSA-N
XLogP1.71
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid
CID 164647260
N-ethyl-3-fluoro-4-piperazin-1-ylaniline
CID 70934986
ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
CID 167510609
acetamide;7-fluoro-6-[4-[2-fluoro-4-(3-methylbutanoylamino)phenyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 143923833
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
N-(3-chloro-4-morpholin-4-ylphenyl)-3-methylbutanamide
CID 960696
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201

Frequently Asked Questions

What is the IUPAC name of acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide?
The IUPAC name of acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide (CID 143923829) is acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide.
What is the SMILES notation for acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide?
The canonical SMILES for acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(N2CCNCC2)c(F)c1.CC(N)=O.
What is the InChIKey of acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide?
The InChIKey is XYIYCWGWFGFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O.C2H5NO/c1-11(2)9-15(20)18-12-3-4-14(13(16)10-12)19-7-5-17-6-8-19;1-2(3)4/h3-4,10-11,17H,5-9H2,1-2H3,(H,18,20);1H3,(H2,3,4).
What are the key properties of acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide?
acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide has a molecular weight of 338.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide is sourced from PubChem (CID 143923829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).