N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide

C25H41N3O2 — CID 4553129

IUPACN-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
SMILESCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)C(CC)CC)CC2)cc1
InChIInChI=1S/C25H41N3O2/c1-4-7-8-9-10-11-12-24(29)26-22-13-15-23(16-14-22)27-17-19-28(20-18-27)25(30)21(5-2)6-3/h13-16,21H,4-12,17-20H2,1-3H3,(H,26,29)
InChIKeyVWFSTVFTBHZHOX-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.46
Rot. Bonds12

About N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide

N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide (PubChem CID 4553129) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
PubChem CID4553129
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC NameN-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
SMILESCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)C(CC)CC)CC2)cc1
InChIInChI=1S/C25H41N3O2/c1-4-7-8-9-10-11-12-24(29)26-22-13-15-23(16-14-22)27-17-19-28(20-18-27)25(30)21(5-2)6-3/h13-16,21H,4-12,17-20H2,1-3H3,(H,26,29)
InChIKeyVWFSTVFTBHZHOX-UHFFFAOYSA-N
XLogP5.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.46
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-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]octanamide
CID 3880264
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]decanamide
CID 5188422
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
CID 5128882
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 1055877
N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide
CID 89128114
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide?
The IUPAC name of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide (CID 4553129) is N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide.
What is the SMILES notation for N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide?
The canonical SMILES for N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide is CCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)C(CC)CC)CC2)cc1.
What is the InChIKey of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide?
The InChIKey is VWFSTVFTBHZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-4-7-8-9-10-11-12-24(29)26-22-13-15-23(16-14-22)27-17-19-28(20-18-27)25(30)21(5-2)6-3/h13-16,21H,4-12,17-20H2,1-3H3,(H,26,29).
What are the key properties of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide?
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide has a molecular weight of 415.62 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide is sourced from PubChem (CID 4553129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).