[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C18H22Cl2N2O4 — CID 9018583

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-18(2,3)21-15(23)10-22(4)16(24)11-26-17(25)8-6-12-5-7-13(19)9-14(12)20/h5-9H,10-11H2,1-4H3,(H,21,23)/b8-6+
InChIKeyGQCAFHXQSMEXNJ-SOFGYWHQSA-N
MW401.29 g/mol
LogP2.92
Rot. Bonds6

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 9018583) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID9018583
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-18(2,3)21-15(23)10-22(4)16(24)11-26-17(25)8-6-12-5-7-13(19)9-14(12)20/h5-9H,10-11H2,1-4H3,(H,21,23)/b8-6+
InChIKeyGQCAFHXQSMEXNJ-SOFGYWHQSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.92
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

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286063
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8806201
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867798
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 9018583) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is GQCAFHXQSMEXNJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-18(2,3)21-15(23)10-22(4)16(24)11-26-17(25)8-6-12-5-7-13(19)9-14(12)20/h5-9H,10-11H2,1-4H3,(H,21,23)/b8-6+.
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 401.29 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 9018583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).