3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione

C21H20N2O3 — CID 59687446

IUPAC3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCCN=C1C=CC(=C2C(=O)C(=O)C(c3ccc(N(C)C)cc3)=C2O)C=C1
InChIInChI=1S/C21H20N2O3/c1-4-22-15-9-5-13(6-10-15)17-19(24)18(21(26)20(17)25)14-7-11-16(12-8-14)23(2)3/h5-12,24H,4H2,1-3H3/b17-13-,22-15-
InChIKeyCYMBDEQTUFYGLI-IZYALFHOSA-N
MW348.40 g/mol
LogP3.06
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione

3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 59687446) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione
PubChem CID59687446
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCCN=C1C=CC(=C2C(=O)C(=O)C(c3ccc(N(C)C)cc3)=C2O)C=C1
InChIInChI=1S/C21H20N2O3/c1-4-22-15-9-5-13(6-10-15)17-19(24)18(21(26)20(17)25)14-7-11-16(12-8-14)23(2)3/h5-12,24H,4H2,1-3H3/b17-13-,22-15-
InChIKeyCYMBDEQTUFYGLI-IZYALFHOSA-N
XLogP3.06
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-diethylcyclohexa-2,5-diene-1,4-diimine
CID 15936105
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
CID 102139432
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline
CID 90716671
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline
CID 90979931
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]-methylazanium
CID 134940015
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581960
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582359
1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione
CID 25054151
butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
CID 158041117
1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59306542
4-[4-(dimethylamino)phenyl]-N,N-dimethylbenzamide
CID 110487766

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione (CID 59687446) is 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione is CCN=C1C=CC(=C2C(=O)C(=O)C(c3ccc(N(C)C)cc3)=C2O)C=C1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione?
The InChIKey is CYMBDEQTUFYGLI-IZYALFHOSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-22-15-9-5-13(6-10-15)17-19(24)18(21(26)20(17)25)14-7-11-16(12-8-14)23(2)3/h5-12,24H,4H2,1-3H3/b17-13-,22-15-.
What are the key properties of 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione?
3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 348.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 59687446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).