N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide

C24H31N3O3 — CID 2984231

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-4-5-24(29)27-12-10-26(11-13-27)21-8-6-20(7-9-21)25-23(28)17-30-22-15-18(2)14-19(3)16-22/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,25,28)
InChIKeyOUPOAHLXOBJPAE-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.77
Rot. Bonds7

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide (PubChem CID 2984231) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
PubChem CID2984231
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-4-5-24(29)27-12-10-26(11-13-27)21-8-6-20(7-9-21)25-23(28)17-30-22-15-18(2)14-19(3)16-22/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,25,28)
InChIKeyOUPOAHLXOBJPAE-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

2-(3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 2950672
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 2969652
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897
2-(3,5-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 652754
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 3944463
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide (CID 2984231) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide?
The InChIKey is OUPOAHLXOBJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-5-24(29)27-12-10-26(11-13-27)21-8-6-20(7-9-21)25-23(28)17-30-22-15-18(2)14-19(3)16-22/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,25,28).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide has a molecular weight of 409.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 2984231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).