4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile

C21H23N3O — CID 41388591

IUPAC4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C21H23N3O/c1-17-3-2-4-20(15-17)23-11-13-24(14-12-23)21(25)10-9-18-5-7-19(16-22)8-6-18/h2-8,15H,9-14H2,1H3
InChIKeySDBHOFDHRDBRJM-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.15
Rot. Bonds4

About 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 41388591) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID41388591
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C21H23N3O/c1-17-3-2-4-20(15-17)23-11-13-24(14-12-23)21(25)10-9-18-5-7-19(16-22)8-6-18/h2-8,15H,9-14H2,1H3
InChIKeySDBHOFDHRDBRJM-UHFFFAOYSA-N
XLogP3.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029354
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 110390612
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
CID 110700701
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
4-[3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 35166428
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(3-phenylpropylamino)propan-1-one
CID 109029267

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile (CID 41388591) is 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile is Cc1cccc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is SDBHOFDHRDBRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-17-3-2-4-20(15-17)23-11-13-24(14-12-23)21(25)10-9-18-5-7-19(16-22)8-6-18/h2-8,15H,9-14H2,1H3.
What are the key properties of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 41388591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).