4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile

C21H21N3O3 — CID 118770180

IUPAC4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1cccc(C(=O)N2CCNC(=O)C2CCO)c1
InChIInChI=1S/C21H21N3O3/c1-14-11-15(13-22)5-6-18(14)16-3-2-4-17(12-16)21(27)24-9-8-23-20(26)19(24)7-10-25/h2-6,11-12,19,25H,7-10H2,1H3,(H,23,26)
InChIKeyMNCTZOHHAKLOLC-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.86
Rot. Bonds4

About 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile

4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile (PubChem CID 118770180) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
PubChem CID118770180
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1cccc(C(=O)N2CCNC(=O)C2CCO)c1
InChIInChI=1S/C21H21N3O3/c1-14-11-15(13-22)5-6-18(14)16-3-2-4-17(12-16)21(27)24-9-8-23-20(26)19(24)7-10-25/h2-6,11-12,19,25H,7-10H2,1H3,(H,23,26)
InChIKeyMNCTZOHHAKLOLC-UHFFFAOYSA-N
XLogP1.86
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[3-(2-chlorophenyl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 125170757
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
(3S)-3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one
CID 95200368
3-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 110873324
(3R)-4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)piperazin-2-one
CID 29256098
(3R)-3-(2-hydroxyethyl)-4-[4-(2-propan-2-ylphenyl)benzoyl]piperazin-2-one
CID 126437724
4-[4-(1,5-dimethylpyrazol-4-yl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 122565613
2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 121496108
(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one
CID 125441883
2-[3-[(2S)-2-ethyl-3-oxopiperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 126436640
3-(4-cyano-2-methylphenyl)-N-(oxan-4-yl)benzamide
CID 118769181

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile (CID 118770180) is 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCNC(=O)C2CCO)c1.
What is the InChIKey of 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile?
The InChIKey is MNCTZOHHAKLOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-11-15(13-22)5-6-18(14)16-3-2-4-17(12-16)21(27)24-9-8-23-20(26)19(24)7-10-25/h2-6,11-12,19,25H,7-10H2,1H3,(H,23,26).
What are the key properties of 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile?
4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile has a molecular weight of 363.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 118770180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).