2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile

C24H26N4 — CID 3349549

IUPAC2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile
SMILESCc1cccc(N2CCN(Cc3cccn3-c3ccccc3C#N)CC2)c1C
InChIInChI=1S/C24H26N4/c1-19-7-5-11-23(20(19)2)27-15-13-26(14-16-27)18-22-9-6-12-28(22)24-10-4-3-8-21(24)17-25/h3-12H,13-16,18H2,1-2H3
InChIKeyMEVUEGHTCIXBBF-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.29
Rot. Bonds4

About 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile

2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile (PubChem CID 3349549) has the molecular formula C24H26N4 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile
PubChem CID3349549
Molecular FormulaC24H26N4
Molecular Weight370.50 g/mol
Exact Mass370.22
IUPAC Name2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile
SMILESCc1cccc(N2CCN(Cc3cccn3-c3ccccc3C#N)CC2)c1C
InChIInChI=1S/C24H26N4/c1-19-7-5-11-23(20(19)2)27-15-13-26(14-16-27)18-22-9-6-12-28(22)24-10-4-3-8-21(24)17-25/h3-12H,13-16,18H2,1-2H3
InChIKeyMEVUEGHTCIXBBF-UHFFFAOYSA-N
XLogP4.29
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
2-methyl-3-pyrrolidin-1-ylbenzonitrile
CID 90003255
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 2473904
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile (CID 3349549) is 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile is Cc1cccc(N2CCN(Cc3cccn3-c3ccccc3C#N)CC2)c1C.
What is the InChIKey of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile?
The InChIKey is MEVUEGHTCIXBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4/c1-19-7-5-11-23(20(19)2)27-15-13-26(14-16-27)18-22-9-6-12-28(22)24-10-4-3-8-21(24)17-25/h3-12H,13-16,18H2,1-2H3.
What are the key properties of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile?
2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile has a molecular weight of 370.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 3349549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).