(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C21H20ClN3O3 — CID 1380863

IUPAC(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O3/c1-3-24(4-2)16-9-5-14(6-10-16)13-18-19(26)23-21(28)25(20(18)27)17-11-7-15(22)8-12-17/h5-13H,3-4H2,1-2H3,(H,23,26,28)/b18-13-
InChIKeyYRVNGDOPTRPBPN-AQTBWJFISA-N
MW397.86 g/mol
LogP3.85
Rot. Bonds5

About (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1380863) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1380863
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O3/c1-3-24(4-2)16-9-5-14(6-10-16)13-18-19(26)23-21(28)25(20(18)27)17-11-7-15(22)8-12-17/h5-13H,3-4H2,1-2H3,(H,23,26,28)/b18-13-
InChIKeyYRVNGDOPTRPBPN-AQTBWJFISA-N
XLogP3.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.85
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': '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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Related Compounds

(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
5-[[4-(diethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2870596
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
1-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1375989

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1380863) is (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YRVNGDOPTRPBPN-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-3-24(4-2)16-9-5-14(6-10-16)13-18-19(26)23-21(28)25(20(18)27)17-11-7-15(22)8-12-17/h5-13H,3-4H2,1-2H3,(H,23,26,28)/b18-13-.
What are the key properties of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 397.86 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1380863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).