methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate

C22H23N3O3 — CID 134499420

IUPACmethyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2=O)c(C)cc1C
InChIInChI=1S/C22H23N3O3/c1-15-10-16(2)19(22(27)28-3)11-18(15)13-25-9-8-24(14-21(25)26)20-7-5-4-6-17(20)12-23/h4-7,10-11H,8-9,13-14H2,1-3H3
InChIKeyFBMUGOOWOUSUCF-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.81
Rot. Bonds4

About methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate

methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate (PubChem CID 134499420) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate
PubChem CID134499420
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2=O)c(C)cc1C
InChIInChI=1S/C22H23N3O3/c1-15-10-16(2)19(22(27)28-3)11-18(15)13-25-9-8-24(14-21(25)26)20-7-5-4-6-17(20)12-23/h4-7,10-11H,8-9,13-14H2,1-3H3
InChIKeyFBMUGOOWOUSUCF-UHFFFAOYSA-N
XLogP2.81
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158700004
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
CID 142349045

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate (CID 134499420) is methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate is COC(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2=O)c(C)cc1C.
What is the InChIKey of methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate?
The InChIKey is FBMUGOOWOUSUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-10-16(2)19(22(27)28-3)11-18(15)13-25-9-8-24(14-21(25)26)20-7-5-4-6-17(20)12-23/h4-7,10-11H,8-9,13-14H2,1-3H3.
What are the key properties of methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate?
methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate has a molecular weight of 377.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate is sourced from PubChem (CID 134499420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).