ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate

C17H22N2O4 — CID 43912125

IUPACethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(CCC(=O)N(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-4-23-17(22)11-9-15(20)18-14-7-5-6-13(12-14)8-10-16(21)19(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,18,20)/b11-9+
InChIKeyFANCDKXQZDEKLA-PKNBQFBNSA-N
MW318.37 g/mol
LogP1.77
Rot. Bonds7

About ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate

ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate (PubChem CID 43912125) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate
PubChem CID43912125
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(CCC(=O)N(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-4-23-17(22)11-9-15(20)18-14-7-5-6-13(12-14)8-10-16(21)19(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,18,20)/b11-9+
InChIKeyFANCDKXQZDEKLA-PKNBQFBNSA-N
XLogP1.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
CID 17222811
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
N,N-dimethyl-3-[3-[[2-(3-methylanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54845579
3-[3-[[2-(diethylamino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54813784
N,N-dimethyl-3-[3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]phenyl]propanamide
CID 54845974
3-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]benzamide
CID 54842495
3-[3-[[2-(2-ethoxyanilino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54817351
ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate
CID 17222604
3-[3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845549
N,N-dimethyl-3-[3-[[2-(2,4,6-trimethylanilino)acetyl]amino]phenyl]propanamide
CID 54812065
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-4-heptoxybenzamide
CID 43912146
N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide
CID 54821485

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate (CID 43912125) is ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cccc(CCC(=O)N(C)C)c1.
What is the InChIKey of ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate?
The InChIKey is FANCDKXQZDEKLA-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-23-17(22)11-9-15(20)18-14-7-5-6-13(12-14)8-10-16(21)19(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,18,20)/b11-9+.
What are the key properties of ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate?
ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 43912125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).