N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide

C22H27N3O2 — CID 3738760

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2)CC1
InChIInChI=1S/C22H27N3O2/c1-3-5-21(26)25-14-12-24(13-15-25)20-10-8-19(9-11-20)23-22(27)18-7-4-6-17(2)16-18/h4,6-11,16H,3,5,12-15H2,1-2H3,(H,23,27)
InChIKeyPLSQMSCPVOAYFE-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.70
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide (PubChem CID 3738760) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
PubChem CID3738760
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2)CC1
InChIInChI=1S/C22H27N3O2/c1-3-5-21(26)25-14-12-24(13-15-25)20-10-8-19(9-11-20)23-22(27)18-7-4-6-17(2)16-18/h4,6-11,16H,3,5,12-15H2,1-2H3,(H,23,27)
InChIKeyPLSQMSCPVOAYFE-UHFFFAOYSA-N
XLogP3.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.70
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-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 42767036
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
CID 3383622
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide (CID 3738760) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The InChIKey is PLSQMSCPVOAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-5-21(26)25-14-12-24(13-15-25)20-10-8-19(9-11-20)23-22(27)18-7-4-6-17(2)16-18/h4,6-11,16H,3,5,12-15H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide has a molecular weight of 365.48 g/mol, XLogP of 3.70, 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]-3-methylbenzamide is sourced from PubChem (CID 3738760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).