2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile

C25H27N3O2 — CID 68792625

IUPAC2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile
SMILESCCCCN1C(=O)/C(=C/c2ccccc2C#N)N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C25H27N3O2/c1-4-5-15-28-23(29)22(16-20-13-9-10-14-21(20)18-26)27(3)24(30)25(28,2)17-19-11-7-6-8-12-19/h6-14,16H,4-5,15,17H2,1-3H3/b22-16-
InChIKeyGHERYGPLEDPTPO-JWGURIENSA-N
MW401.51 g/mol
LogP4.00
Rot. Bonds6

About 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile

2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile (PubChem CID 68792625) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile
PubChem CID68792625
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile
SMILESCCCCN1C(=O)/C(=C/c2ccccc2C#N)N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C25H27N3O2/c1-4-5-15-28-23(29)22(16-20-13-9-10-14-21(20)18-26)27(3)24(30)25(28,2)17-19-11-7-6-8-12-19/h6-14,16H,4-5,15,17H2,1-3H3/b22-16-
InChIKeyGHERYGPLEDPTPO-JWGURIENSA-N
XLogP4.00
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.00
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-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile?
The IUPAC name of 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile (CID 68792625) is 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile.
What is the SMILES notation for 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile?
The canonical SMILES for 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile is CCCCN1C(=O)/C(=C/c2ccccc2C#N)N(C)C(=O)C1(C)Cc1ccccc1.
What is the InChIKey of 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile?
The InChIKey is GHERYGPLEDPTPO-JWGURIENSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-5-15-28-23(29)22(16-20-13-9-10-14-21(20)18-26)27(3)24(30)25(28,2)17-19-11-7-6-8-12-19/h6-14,16H,4-5,15,17H2,1-3H3/b22-16-.
What are the key properties of 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile?
2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]benzonitrile is sourced from PubChem (CID 68792625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).