2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile

C20H20N4O2 — CID 54212496

IUPAC2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CC2Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C20H20N4O2/c21-13-15-5-1-3-7-17(15)24-11-9-23(10-12-24)14-19-20(25)22-16-6-2-4-8-18(16)26-19/h1-8,19H,9-12,14H2,(H,22,25)
InChIKeyPWWSKHCXYCUMFC-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.08
Rot. Bonds3

About 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile

2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 54212496) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID54212496
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CC2Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C20H20N4O2/c21-13-15-5-1-3-7-17(15)24-11-9-23(10-12-24)14-19-20(25)22-16-6-2-4-8-18(16)26-19/h1-8,19H,9-12,14H2,(H,22,25)
InChIKeyPWWSKHCXYCUMFC-UHFFFAOYSA-N
XLogP2.08
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186547
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 14304624
2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 116990893
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 171647718
2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 124758817
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9471849
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 54212496) is 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CC2Oc3ccccc3NC2=O)CC1.
What is the InChIKey of 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is PWWSKHCXYCUMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-13-15-5-1-3-7-17(15)24-11-9-23(10-12-24)14-19-20(25)22-16-6-2-4-8-18(16)26-19/h1-8,19H,9-12,14H2,(H,22,25).
What are the key properties of 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile?
2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 54212496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).