5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C18H23N3O4 — CID 2852971

IUPAC5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OC(C)C)c1
InChIInChI=1S/C18H23N3O4/c1-5-21(6-2)13-8-7-12(15(10-13)25-11(3)4)9-14-16(22)19-18(24)20-17(14)23/h7-11H,5-6H2,1-4H3,(H2,19,20,22,23,24)
InChIKeyDGPANBXNOZNWQN-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.07
Rot. Bonds6

About 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2852971) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2852971
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OC(C)C)c1
InChIInChI=1S/C18H23N3O4/c1-5-21(6-2)13-8-7-12(15(10-13)25-11(3)4)9-14-16(22)19-18(24)20-17(14)23/h7-11H,5-6H2,1-4H3,(H2,19,20,22,23,24)
InChIKeyDGPANBXNOZNWQN-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2852971) is 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OC(C)C)c1.
What is the InChIKey of 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DGPANBXNOZNWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-21(6-2)13-8-7-12(15(10-13)25-11(3)4)9-14-16(22)19-18(24)20-17(14)23/h7-11H,5-6H2,1-4H3,(H2,19,20,22,23,24).
What are the key properties of 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 345.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2852971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).