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

C25H41N3O2 — CID 5128882

IUPACN-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H41N3O2/c1-6-7-8-9-23(29)26-21-10-12-22(13-11-21)27-14-16-28(17-15-27)24(30)18-20(2)19-25(3,4)5/h10-13,20H,6-9,14-19H2,1-5H3,(H,26,29)
InChIKeyLAIHLPPQGGWVPL-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.32
Rot. Bonds9

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

N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide (PubChem CID 5128882) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
PubChem CID5128882
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC NameN-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H41N3O2/c1-6-7-8-9-23(29)26-21-10-12-22(13-11-21)27-14-16-28(17-15-27)24(30)18-20(2)19-25(3,4)5/h10-13,20H,6-9,14-19H2,1-5H3,(H,26,29)
InChIKeyLAIHLPPQGGWVPL-UHFFFAOYSA-N
XLogP5.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.32
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-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]pentanamide
CID 3428512
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
CID 1056160
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 5205904
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
CID 4553129
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
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide?
The IUPAC name of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide (CID 5128882) is N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide.
What is the SMILES notation for N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide?
The canonical SMILES for N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)CC(C)(C)C)CC2)cc1.
What is the InChIKey of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide?
The InChIKey is LAIHLPPQGGWVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-6-7-8-9-23(29)26-21-10-12-22(13-11-21)27-14-16-28(17-15-27)24(30)18-20(2)19-25(3,4)5/h10-13,20H,6-9,14-19H2,1-5H3,(H,26,29).
What are the key properties of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide?
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide has a molecular weight of 415.62 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide is sourced from PubChem (CID 5128882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).