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

C21H33N3O2 — CID 4041939

IUPACN-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-16(15-21(3,4)5)14-20(26)24-12-10-23(11-13-24)19-8-6-18(7-9-19)22-17(2)25/h6-9,16H,10-15H2,1-5H3,(H,22,25)
InChIKeyKZBNVXWYLJOHEE-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.76
Rot. Bonds5

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

N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 4041939) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID4041939
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-16(15-21(3,4)5)14-20(26)24-12-10-23(11-13-24)19-8-6-18(7-9-19)22-17(2)25/h6-9,16H,10-15H2,1-5H3,(H,22,25)
InChIKeyKZBNVXWYLJOHEE-UHFFFAOYSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.76
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]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-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 5205904
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
CID 1056160
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110673110
N-[4-(3,5,5-trimethylhexanoyl)phenyl]acetamide
CID 43160152
methyl 4-(4-acetamidophenyl)piperazine-1-carboxylate
CID 113078316
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide (CID 4041939) is N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide is CC(=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]acetamide?
The InChIKey is KZBNVXWYLJOHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-16(15-21(3,4)5)14-20(26)24-12-10-23(11-13-24)19-8-6-18(7-9-19)22-17(2)25/h6-9,16H,10-15H2,1-5H3,(H,22,25).
What are the key properties of N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide?
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 359.51 g/mol, XLogP of 3.76, 5 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]acetamide is sourced from PubChem (CID 4041939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).