2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile

C21H21N3O2 — CID 134498820

IUPAC2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1C=O
InChIInChI=1S/C21H21N3O2/c1-15-11-16(2)19(12-18(15)14-25)21(26)24-9-7-23(8-10-24)20-6-4-3-5-17(20)13-22/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyIETJUBAJARJCBH-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.95
Rot. Bonds3

About 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile

2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 134498820) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID134498820
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1C=O
InChIInChI=1S/C21H21N3O2/c1-15-11-16(2)19(12-18(15)14-25)21(26)24-9-7-23(8-10-24)20-6-4-3-5-17(20)13-22/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyIETJUBAJARJCBH-UHFFFAOYSA-N
XLogP2.95
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
2-[4-[1,6-dimethyl-3-[4-[2-(methylamino)phenyl]piperazin-1-yl]indole-5-carbonyl]piperazin-1-yl]benzonitrile
CID 142349235
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile (CID 134498820) is 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1C=O.
What is the InChIKey of 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is IETJUBAJARJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-11-16(2)19(12-18(15)14-25)21(26)24-9-7-23(8-10-24)20-6-4-3-5-17(20)13-22/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile?
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134498820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).