(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione

C21H24N4O2 — CID 58649700

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione
SMILESCc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1C
InChIInChI=1S/C21H24N4O2/c1-12-7-6-8-14(13(12)2)9-16-19(26)25-17(20(27)24-16)10-15-18(21(3,4)5)23-11-22-15/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b16-9-,17-10-
InChIKeyLITOFUAOFWLFLU-CQRYCMKKSA-N
MW364.45 g/mol
LogP1.36
Rot. Bonds2

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione (PubChem CID 58649700) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione
PubChem CID58649700
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione
SMILESCc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1C
InChIInChI=1S/C21H24N4O2/c1-12-7-6-8-14(13(12)2)9-16-19(26)25-17(20(27)24-16)10-15-18(21(3,4)5)23-11-22-15/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b16-9-,17-10-
InChIKeyLITOFUAOFWLFLU-CQRYCMKKSA-N
XLogP1.36
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione (CID 58649700) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione is Cc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1C.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione?
The InChIKey is LITOFUAOFWLFLU-CQRYCMKKSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12-7-6-8-14(13(12)2)9-16-19(26)25-17(20(27)24-16)10-15-18(21(3,4)5)23-11-22-15/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b16-9-,17-10-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione has a molecular weight of 364.45 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 58649700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).