(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C21H26N2O4 — CID 7357068

IUPAC(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O4/c1-3-14(2)27-17-11-9-15(10-12-17)13-18-19(24)22-21(26)23(20(18)25)16-7-5-4-6-8-16/h9-14,16H,3-8H2,1-2H3,(H,22,24,26)/b18-13+/t14-/m1/s1
InChIKeyVOOBMGMFLRZKFB-QFGUUYLXSA-N
MW370.45 g/mol
LogP3.66
Rot. Bonds5

About (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 7357068) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID7357068
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H26N2O4/c1-3-14(2)27-17-11-9-15(10-12-17)13-18-19(24)22-21(26)23(20(18)25)16-7-5-4-6-8-16/h9-14,16H,3-8H2,1-2H3,(H,22,24,26)/b18-13+/t14-/m1/s1
InChIKeyVOOBMGMFLRZKFB-QFGUUYLXSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2-butan-2-yloxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3449151
(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325241
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40623736
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630
1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849225
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5181074
1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3272756
1-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4315836
(5E)-1-cyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1380858

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 7357068) is (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VOOBMGMFLRZKFB-QFGUUYLXSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-14(2)27-17-11-9-15(10-12-17)13-18-19(24)22-21(26)23(20(18)25)16-7-5-4-6-8-16/h9-14,16H,3-8H2,1-2H3,(H,22,24,26)/b18-13+/t14-/m1/s1.
What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 370.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7357068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).