(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide

C17H20N2O4 — CID 145403709

IUPAC(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide
SMILESCN(C)c1ccc(N(C)C(=O)/C=C\C=O)cc1.O=C/C=C\C=O
InChIInChI=1S/C13H16N2O2.C4H4O2/c1-14(2)11-6-8-12(9-7-11)15(3)13(17)5-4-10-16;5-3-1-2-4-6/h4-10H,1-3H3;1-4H/b5-4-;2-1-
InChIKeyPTYFPQQLCQVDGK-GGAKEQGOSA-N
MW316.36 g/mol
LogP1.41
Rot. Bonds6

About (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide

(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide (PubChem CID 145403709) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide
PubChem CID145403709
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide
SMILESCN(C)c1ccc(N(C)C(=O)/C=C\C=O)cc1.O=C/C=C\C=O
InChIInChI=1S/C13H16N2O2.C4H4O2/c1-14(2)11-6-8-12(9-7-11)15(3)13(17)5-4-10-16;5-3-1-2-4-6/h4-10H,1-3H3;1-4H/b5-4-;2-1-
InChIKeyPTYFPQQLCQVDGK-GGAKEQGOSA-N
XLogP1.41
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
N-[4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91720800
(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide
CID 155452093
N-methyl-N-(4-methylsulfonylphenyl)-2-oxoacetamide
CID 115166097
(E)-3-[4-(dimethylamino)phenyl]but-2-enal
CID 102200939
1,3-dimethyl-1-[(Z)-3-oxoprop-1-enyl]-3-(4-propan-2-ylphenyl)urea
CID 177030216
(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 173304585
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal
CID 118953189
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide (CID 145403709) is (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide is CN(C)c1ccc(N(C)C(=O)/C=C\C=O)cc1.O=C/C=C\C=O.
What is the InChIKey of (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide?
The InChIKey is PTYFPQQLCQVDGK-GGAKEQGOSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H4O2/c1-14(2)11-6-8-12(9-7-11)15(3)13(17)5-4-10-16;5-3-1-2-4-6/h4-10H,1-3H3;1-4H/b5-4-;2-1-.
What are the key properties of (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide?
(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 316.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 145403709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).