(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C17H23N3O3 — CID 2393305

IUPAC(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C=C(\C=C1\C(=O)NC(=O)N(C)C1=O)/C=C/CN(CC)CC
InChIInChI=1S/C17H23N3O3/c1-5-9-13(10-8-11-20(6-2)7-3)12-14-15(21)18-17(23)19(4)16(14)22/h5,8-10,12H,1,6-7,11H2,2-4H3,(H,18,21,23)/b10-8+,13-9-,14-12-
InChIKeySORHIPBWZPYTAK-ZMGAMZPISA-N
MW317.39 g/mol
LogP1.63
Rot. Bonds7

About (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 2393305) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID2393305
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C=C(\C=C1\C(=O)NC(=O)N(C)C1=O)/C=C/CN(CC)CC
InChIInChI=1S/C17H23N3O3/c1-5-9-13(10-8-11-20(6-2)7-3)12-14-15(21)18-17(23)19(4)16(14)22/h5,8-10,12H,1,6-7,11H2,2-4H3,(H,18,21,23)/b10-8+,13-9-,14-12-
InChIKeySORHIPBWZPYTAK-ZMGAMZPISA-N
XLogP1.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.63
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 2393305) is (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione is C=C/C=C(\C=C1\C(=O)NC(=O)N(C)C1=O)/C=C/CN(CC)CC.
What is the InChIKey of (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is SORHIPBWZPYTAK-ZMGAMZPISA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-9-13(10-8-11-20(6-2)7-3)12-14-15(21)18-17(23)19(4)16(14)22/h5,8-10,12H,1,6-7,11H2,2-4H3,(H,18,21,23)/b10-8+,13-9-,14-12-.
What are the key properties of (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 317.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2393305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).