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

C21H24N4O — CID 109029354

IUPAC3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)CCNc3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C21H24N4O/c1-17-4-2-7-20(14-17)24-10-12-25(13-11-24)21(26)8-9-23-19-6-3-5-18(15-19)16-22/h2-7,14-15,23H,8-13H2,1H3
InChIKeyBUUYWLQINPEKSB-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.02
Rot. Bonds5

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

3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile (PubChem CID 109029354) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
PubChem CID109029354
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)CCNc3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C21H24N4O/c1-17-4-2-7-20(14-17)24-10-12-25(13-11-24)21(26)8-9-23-19-6-3-5-18(15-19)16-22/h2-7,14-15,23H,8-13H2,1H3
InChIKeyBUUYWLQINPEKSB-UHFFFAOYSA-N
XLogP3.02
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
4-(3-cyanophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 113111248
2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
3-(2,3-dichloroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029351
N-[3-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]acetamide
CID 109027097
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
The IUPAC name of 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile (CID 109029354) is 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
The canonical SMILES for 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile is Cc1cccc(N2CCN(C(=O)CCNc3cccc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
The InChIKey is BUUYWLQINPEKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17-4-2-7-20(14-17)24-10-12-25(13-11-24)21(26)8-9-23-19-6-3-5-18(15-19)16-22/h2-7,14-15,23H,8-13H2,1H3.
What are the key properties of 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile is sourced from PubChem (CID 109029354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).