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

C20H22N4O3 — CID 21031424

IUPAC(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccccc1/C=c1/[nH]c(=O)/c(=C\c2nc[nH]c2C(C)(C)C)[nH]c1=O
InChIInChI=1S/C20H22N4O3/c1-20(2,3)17-13(21-11-22-17)10-15-19(26)23-14(18(25)24-15)9-12-7-5-6-8-16(12)27-4/h5-11H,1-4H3,(H,21,22)(H,23,26)(H,24,25)/b14-9+,15-10+
InChIKeyQDJWDWDPHKKHRS-AOEKMSOUSA-N
MW366.42 g/mol
LogP0.75
Rot. Bonds3

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

(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione (PubChem CID 21031424) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione
PubChem CID21031424
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccccc1/C=c1/[nH]c(=O)/c(=C\c2nc[nH]c2C(C)(C)C)[nH]c1=O
InChIInChI=1S/C20H22N4O3/c1-20(2,3)17-13(21-11-22-17)10-15-19(26)23-14(18(25)24-15)9-12-7-5-6-8-16(12)27-4/h5-11H,1-4H3,(H,21,22)(H,23,26)(H,24,25)/b14-9+,15-10+
InChIKeyQDJWDWDPHKKHRS-AOEKMSOUSA-N
XLogP0.75
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione (CID 21031424) is (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione is COc1ccccc1/C=c1/[nH]c(=O)/c(=C\c2nc[nH]c2C(C)(C)C)[nH]c1=O.
What is the InChIKey of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione?
The InChIKey is QDJWDWDPHKKHRS-AOEKMSOUSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)17-13(21-11-22-17)10-15-19(26)23-14(18(25)24-15)9-12-7-5-6-8-16(12)27-4/h5-11H,1-4H3,(H,21,22)(H,23,26)(H,24,25)/b14-9+,15-10+.
What are the key properties of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione?
(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione has a molecular weight of 366.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxyphenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 21031424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).