3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide

C25H32ClN3O2 — CID 42767064

IUPAC3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCCCCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C25H32ClN3O2/c1-2-3-4-5-6-10-24(30)29-17-15-28(16-18-29)23-13-11-22(12-14-23)27-25(31)20-8-7-9-21(26)19-20/h7-9,11-14,19H,2-6,10,15-18H2,1H3,(H,27,31)
InChIKeyRSGOEXJPFQMXJB-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.60
Rot. Bonds9

About 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide

3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 42767064) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
PubChem CID42767064
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCCCCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C25H32ClN3O2/c1-2-3-4-5-6-10-24(30)29-17-15-28(16-18-29)23-13-11-22(12-14-23)27-25(31)20-8-7-9-21(26)19-20/h7-9,11-14,19H,2-6,10,15-18H2,1H3,(H,27,31)
InChIKeyRSGOEXJPFQMXJB-UHFFFAOYSA-N
XLogP5.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 42767036
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
CID 3666746
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
3-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 24737765
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide (CID 42767064) is 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide is CCCCCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is RSGOEXJPFQMXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-2-3-4-5-6-10-24(30)29-17-15-28(16-18-29)23-13-11-22(12-14-23)27-25(31)20-8-7-9-21(26)19-20/h7-9,11-14,19H,2-6,10,15-18H2,1H3,(H,27,31).
What are the key properties of 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide?
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 442.00 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 42767064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).