N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide

C21H23Cl2N3O2 — CID 3619505

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-2-3-20(27)26-12-10-25(11-13-26)17-7-5-16(6-8-17)24-21(28)18-14-15(22)4-9-19(18)23/h4-9,14H,2-3,10-13H2,1H3,(H,24,28)
InChIKeyYOYPZAZKZBPKBS-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.69
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide (PubChem CID 3619505) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
PubChem CID3619505
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O2/c1-2-3-20(27)26-12-10-25(11-13-26)17-7-5-16(6-8-17)24-21(28)18-14-15(22)4-9-19(18)23/h4-9,14H,2-3,10-13H2,1H3,(H,24,28)
InChIKeyYOYPZAZKZBPKBS-UHFFFAOYSA-N
XLogP4.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
CID 3383622
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
N-[4-(butanoylamino)phenyl]-2,5-dichlorobenzamide
CID 1370195
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
CID 3807115
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide (CID 3619505) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide?
The InChIKey is YOYPZAZKZBPKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-2-3-20(27)26-12-10-25(11-13-26)17-7-5-16(6-8-17)24-21(28)18-14-15(22)4-9-19(18)23/h4-9,14H,2-3,10-13H2,1H3,(H,24,28).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide has a molecular weight of 420.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 3619505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).