4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide

C28H39N3O2 — CID 5205904

IUPAC4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C28H39N3O2/c1-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)30-15-17-31(18-16-30)26(32)19-21(2)20-28(3,4)5/h7-14,21H,6,15-20H2,1-5H3,(H,29,33)
InChIKeyFOIWEOJHKHEDCD-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.61
Rot. Bonds7

About 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide

4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 5205904) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID5205904
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C28H39N3O2/c1-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)30-15-17-31(18-16-30)26(32)19-21(2)20-28(3,4)5/h7-14,21H,6,15-20H2,1-5H3,(H,29,33)
InChIKeyFOIWEOJHKHEDCD-UHFFFAOYSA-N
XLogP5.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.61
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-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]pentanamide
CID 3428512
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
CID 5128882
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
CID 1056160
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide (CID 5205904) is 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide is CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)CC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is FOIWEOJHKHEDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-6-22-7-9-23(10-8-22)27(33)29-24-11-13-25(14-12-24)30-15-17-31(18-16-30)26(32)19-21(2)20-28(3,4)5/h7-14,21H,6,15-20H2,1-5H3,(H,29,33).
What are the key properties of 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide?
4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 449.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 5205904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).