4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile

C17H24N4O — CID 133457824

IUPAC4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NC(C)CN2CCN(C)CC2)c1
InChIInChI=1S/C17H24N4O/c1-13(12-21-8-6-20(3)7-9-21)19-17-10-15(14(2)22)4-5-16(17)11-18/h4-5,10,13,19H,6-9,12H2,1-3H3
InChIKeyFOXHISLFUCUFML-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.81
Rot. Bonds5

About 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile

4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile (PubChem CID 133457824) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
PubChem CID133457824
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NC(C)CN2CCN(C)CC2)c1
InChIInChI=1S/C17H24N4O/c1-13(12-21-8-6-20(3)7-9-21)19-17-10-15(14(2)22)4-5-16(17)11-18/h4-5,10,13,19H,6-9,12H2,1-3H3
InChIKeyFOXHISLFUCUFML-UHFFFAOYSA-N
XLogP1.81
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 75476702
5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile
CID 97350170
4-acetyl-2-[1-(2-methylphenyl)propan-2-ylamino]benzonitrile
CID 133456917
4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile
CID 133456691
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133320483
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273
1-[4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 82037453
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
CID 133455973
2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 60965677
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile (CID 133457824) is 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NC(C)CN2CCN(C)CC2)c1.
What is the InChIKey of 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
The InChIKey is FOXHISLFUCUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13(12-21-8-6-20(3)7-9-21)19-17-10-15(14(2)22)4-5-16(17)11-18/h4-5,10,13,19H,6-9,12H2,1-3H3.
What are the key properties of 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 133457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).