2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C28H41N3O3 — CID 23449867

IUPAC2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(O)CCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C28H41N3O3/c1-21-7-6-8-22(2)27(21)29-26(33)20-31-16-14-30(15-17-31)19-24(32)13-18-34-25-11-9-23(10-12-25)28(3,4)5/h6-12,24,32H,13-20H2,1-5H3,(H,29,33)
InChIKeyIBJKMBZHWQZLGZ-UHFFFAOYSA-N
MW467.65 g/mol
LogP3.99
Rot. Bonds9

About 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 23449867) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID23449867
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CC(O)CCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C28H41N3O3/c1-21-7-6-8-22(2)27(21)29-26(33)20-31-16-14-30(15-17-31)19-24(32)13-18-34-25-11-9-23(10-12-25)28(3,4)5/h6-12,24,32H,13-20H2,1-5H3,(H,29,33)
InChIKeyIBJKMBZHWQZLGZ-UHFFFAOYSA-N
XLogP3.99
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-4-(2-methylphenyl)butyl]piperazin-1-yl]acetamide
CID 142082035
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(4-methoxyphenyl)propyl]piperazin-1-yl]acetamide
CID 12052935
N-(2,6-dimethylphenyl)-2-[4-[4-(2-fluorophenyl)-2-hydroxybutyl]piperazin-1-yl]acetamide
CID 10223491
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
CID 32526909
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2,3,4,5-tetradeuterio-6-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25227266
N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-3-(4-methoxyphenyl)propyl]piperazin-1-yl]acetamide
CID 18452714
2-[4-[3-(1,3-benzothiazol-2-yloxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 12073485
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 23449867) is 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(CC(O)CCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is IBJKMBZHWQZLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-21-7-6-8-22(2)27(21)29-26(33)20-31-16-14-30(15-17-31)19-24(32)13-18-34-25-11-9-23(10-12-25)28(3,4)5/h6-12,24,32H,13-20H2,1-5H3,(H,29,33).
What are the key properties of 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 467.65 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 23449867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).