3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione

C19H18N4O3 — CID 175524792

IUPAC3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione
SMILESCC(C)C(=O)c1nc[nH]c1C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H18N4O3/c1-11(2)17(24)16-13(20-10-21-16)9-15-19(26)22-14(18(25)23-15)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21)(H,22,26)(H,23,25)
InChIKeyQKYGOUPHDCPBKS-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.28
Rot. Bonds4

About 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione

3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione (PubChem CID 175524792) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione
PubChem CID175524792
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione
SMILESCC(C)C(=O)c1nc[nH]c1C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H18N4O3/c1-11(2)17(24)16-13(20-10-21-16)9-15-19(26)22-14(18(25)23-15)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21)(H,22,26)(H,23,25)
InChIKeyQKYGOUPHDCPBKS-UHFFFAOYSA-N
XLogP0.28
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione (CID 175524792) is 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione is CC(C)C(=O)c1nc[nH]c1C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione?
The InChIKey is QKYGOUPHDCPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-11(2)17(24)16-13(20-10-21-16)9-15-19(26)22-14(18(25)23-15)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21)(H,22,26)(H,23,25).
What are the key properties of 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione?
3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione has a molecular weight of 350.38 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-6-[[4-(2-methylpropanoyl)-1H-imidazol-5-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175524792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).