[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate

C15H20N2O3 — CID 9081034

IUPAC[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C15H20N2O3/c1-4-5-15(19)20-11-14(18)16-10-12-6-8-13(9-7-12)17(2)3/h4-9H,10-11H2,1-3H3,(H,16,18)/b5-4+
InChIKeyRCEOCLDHNHETLC-SNAWJCMRSA-N
MW276.34 g/mol
LogP1.49
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 9081034) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID9081034
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C15H20N2O3/c1-4-5-15(19)20-11-14(18)16-10-12-6-8-13(9-7-12)17(2)3/h4-9H,10-11H2,1-3H3,(H,16,18)/b5-4+
InChIKeyRCEOCLDHNHETLC-SNAWJCMRSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9200040
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202943
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008830
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229662
7-amino-N-[[4-(dimethylamino)phenyl]methyl]heptanamide
CID 61250502
N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methoxypropoxy)acetamide
CID 75444272

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate (CID 9081034) is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is RCEOCLDHNHETLC-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-5-15(19)20-11-14(18)16-10-12-6-8-13(9-7-12)17(2)3/h4-9H,10-11H2,1-3H3,(H,16,18)/b5-4+.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate?
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 9081034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).