2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile

C23H23N3O2 — CID 68791176

IUPAC2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile
SMILESCc1ccc(C=C2C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)c(C#N)c1
InChIInChI=1S/C23H23N3O2/c1-16-10-11-18(19(12-16)15-24)13-20-21(27)26(4)23(2,22(28)25(20)3)14-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3
InChIKeySUQBRNRXGPNOOO-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.14
Rot. Bonds3

About 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile

2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile (PubChem CID 68791176) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile
PubChem CID68791176
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile
SMILESCc1ccc(C=C2C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)c(C#N)c1
InChIInChI=1S/C23H23N3O2/c1-16-10-11-18(19(12-16)15-24)13-20-21(27)26(4)23(2,22(28)25(20)3)14-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3
InChIKeySUQBRNRXGPNOOO-UHFFFAOYSA-N
XLogP3.14
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile?
The IUPAC name of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile (CID 68791176) is 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile is Cc1ccc(C=C2C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)c(C#N)c1.
What is the InChIKey of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile?
The InChIKey is SUQBRNRXGPNOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16-10-11-18(19(12-16)15-24)13-20-21(27)26(4)23(2,22(28)25(20)3)14-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3.
What are the key properties of 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile?
2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-methylbenzonitrile is sourced from PubChem (CID 68791176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).