(5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione

C18H23N3O3 — CID 144530679

IUPAC(5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C(=C(\C=C/C)/C=C/C=C1\C(=O)NC(=O)N(CC)C1=O)N(C)C
InChIInChI=1S/C18H23N3O3/c1-6-10-13(15(7-2)20(4)5)11-9-12-14-16(22)19-18(24)21(8-3)17(14)23/h6-7,9-12H,2,8H2,1,3-5H3,(H,19,22,24)/b10-6-,11-9+,14-12+,15-13-
InChIKeyJASLQHQJXAPMKE-AHJFPZFJSA-N
MW329.40 g/mol
LogP2.15
Rot. Bonds6

About (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 144530679) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID144530679
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C(=C(\C=C/C)/C=C/C=C1\C(=O)NC(=O)N(CC)C1=O)N(C)C
InChIInChI=1S/C18H23N3O3/c1-6-10-13(15(7-2)20(4)5)11-9-12-14-16(22)19-18(24)21(8-3)17(14)23/h6-7,9-12H,2,8H2,1,3-5H3,(H,19,22,24)/b10-6-,11-9+,14-12+,15-13-
InChIKeyJASLQHQJXAPMKE-AHJFPZFJSA-N
XLogP2.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.15
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (CID 144530679) is (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is C=C/C(=C(\C=C/C)/C=C/C=C1\C(=O)NC(=O)N(CC)C1=O)N(C)C.
What is the InChIKey of (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JASLQHQJXAPMKE-AHJFPZFJSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-6-10-13(15(7-2)20(4)5)11-9-12-14-16(22)19-18(24)21(8-3)17(14)23/h6-7,9-12H,2,8H2,1,3-5H3,(H,19,22,24)/b10-6-,11-9+,14-12+,15-13-.
What are the key properties of (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 329.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E,4Z)-5-(dimethylamino)-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 144530679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).