N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide

C22H26ClN3O2 — CID 3383622

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-3-4-21(27)26-13-11-25(12-14-26)18-8-6-17(7-9-18)24-22(28)19-10-5-16(2)15-20(19)23/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,28)
InChIKeySSUIRZVWURPMBA-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.35
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide (PubChem CID 3383622) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
PubChem CID3383622
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-3-4-21(27)26-13-11-25(12-14-26)18-8-6-17(7-9-18)24-22(28)19-10-5-16(2)15-20(19)23/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,28)
InChIKeySSUIRZVWURPMBA-UHFFFAOYSA-N
XLogP4.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.35
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]-2,5-dichlorobenzamide
CID 3619505
2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
CID 6965027
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
2-chloro-4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 21229733
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
CID 3807115
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 2984231

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide (CID 3383622) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide?
The InChIKey is SSUIRZVWURPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-4-21(27)26-13-11-25(12-14-26)18-8-6-17(7-9-18)24-22(28)19-10-5-16(2)15-20(19)23/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide has a molecular weight of 399.92 g/mol, XLogP of 4.35, 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-chloro-4-methylbenzamide is sourced from PubChem (CID 3383622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).