2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C24H30N4O3 — CID 39951217

IUPAC2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H30N4O3/c1-18-4-3-5-19(2)24(18)26-23(30)16-28-12-10-27(11-13-28)15-21(29)17-31-22-8-6-20(14-25)7-9-22/h3-9,21,29H,10-13,15-17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyDYOKXRNJZYSQJL-NRFANRHFSA-N
MW422.53 g/mol
LogP2.17
Rot. Bonds8

About 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 39951217) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID39951217
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H30N4O3/c1-18-4-3-5-19(2)24(18)26-23(30)16-28-12-10-27(11-13-28)15-21(29)17-31-22-8-6-20(14-25)7-9-22/h3-9,21,29H,10-13,15-17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyDYOKXRNJZYSQJL-NRFANRHFSA-N
XLogP2.17
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 23449867
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-[2-hydroxy-3-(4-methoxyphenyl)propyl]piperazin-1-yl]acetamide
CID 12052935
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
2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 35919031
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]oxy]propyl]piperazin-1-yl]acetamide
CID 69363510
N-(2,6-dimethylphenyl)-2-[4-[4-(2-methylpropoxy)benzoyl]piperazin-1-yl]acetamide
CID 9021597
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 39951217) is 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is DYOKXRNJZYSQJL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-18-4-3-5-19(2)24(18)26-23(30)16-28-12-10-27(11-13-28)15-21(29)17-31-22-8-6-20(14-25)7-9-22/h3-9,21,29H,10-13,15-17H2,1-2H3,(H,26,30)/t21-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 39951217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).