4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide

C28H39N3O2 — CID 3666746

IUPAC4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CCCC)CC3)cc2)cc1
InChIInChI=1S/C28H39N3O2/c1-3-5-7-8-9-23-11-13-24(14-12-23)28(33)29-25-15-17-26(18-16-25)30-19-21-31(22-20-30)27(32)10-6-4-2/h11-18H,3-10,19-22H2,1-2H3,(H,29,33)
InChIKeyHKXSTKODRKERMK-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.90
Rot. Bonds11

About 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide

4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 3666746) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
PubChem CID3666746
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CCCC)CC3)cc2)cc1
InChIInChI=1S/C28H39N3O2/c1-3-5-7-8-9-23-11-13-24(14-12-23)28(33)29-25-15-17-26(18-16-25)30-19-21-31(22-20-30)27(32)10-6-4-2/h11-18H,3-10,19-22H2,1-2H3,(H,29,33)
InChIKeyHKXSTKODRKERMK-UHFFFAOYSA-N
XLogP5.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.90
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

4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 42767036
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4-pentylphenyl)benzamide
CID 55432816
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
4-(2-oxoimidazolidin-1-yl)-N-(4-pentylphenyl)benzamide
CID 134055766
N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide
CID 4257991
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide (CID 3666746) is 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide is CCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CCCC)CC3)cc2)cc1.
What is the InChIKey of 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is HKXSTKODRKERMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-3-5-7-8-9-23-11-13-24(14-12-23)28(33)29-25-15-17-26(18-16-25)30-19-21-31(22-20-30)27(32)10-6-4-2/h11-18H,3-10,19-22H2,1-2H3,(H,29,33).
What are the key properties of 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide?
4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 449.64 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 3666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).