2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile

C22H23N3O2 — CID 70728225

IUPAC2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
SMILESCOc1ccc(/C=C/CN2CC(=O)N(c3ccccc3C#N)CC2C)cc1
InChIInChI=1S/C22H23N3O2/c1-17-15-25(21-8-4-3-7-19(21)14-23)22(26)16-24(17)13-5-6-18-9-11-20(27-2)12-10-18/h3-12,17H,13,15-16H2,1-2H3/b6-5+
InChIKeyBZZJBRRZGHMRDX-AATRIKPKSA-N
MW361.45 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile

2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 70728225) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
PubChem CID70728225
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
SMILESCOc1ccc(/C=C/CN2CC(=O)N(c3ccccc3C#N)CC2C)cc1
InChIInChI=1S/C22H23N3O2/c1-17-15-25(21-8-4-3-7-19(21)14-23)22(26)16-24(17)13-5-6-18-9-11-20(27-2)12-10-18/h3-12,17H,13,15-16H2,1-2H3/b6-5+
InChIKeyBZZJBRRZGHMRDX-AATRIKPKSA-N
XLogP3.32
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile (CID 70728225) is 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile is COc1ccc(/C=C/CN2CC(=O)N(c3ccccc3C#N)CC2C)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is BZZJBRRZGHMRDX-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-17-15-25(21-8-4-3-7-19(21)14-23)22(26)16-24(17)13-5-6-18-9-11-20(27-2)12-10-18/h3-12,17H,13,15-16H2,1-2H3/b6-5+.
What are the key properties of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 70728225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).