[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C22H23FN2O4 — CID 9230909

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C22H23FN2O4/c1-15-6-4-7-16(2)22(15)24-19(26)13-25(3)20(27)14-29-21(28)11-10-17-8-5-9-18(23)12-17/h4-12H,13-14H2,1-3H3,(H,24,26)/b11-10+
InChIKeyUMJCVGDTDMKFHN-ZHACJKMWSA-N
MW398.43 g/mol
LogP3.10
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 9230909) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID9230909
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C22H23FN2O4/c1-15-6-4-7-16(2)22(15)24-19(26)13-25(3)20(27)14-29-21(28)11-10-17-8-5-9-18(23)12-17/h4-12H,13-14H2,1-3H3,(H,24,26)/b11-10+
InChIKeyUMJCVGDTDMKFHN-ZHACJKMWSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.10
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-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333376
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198407
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021360
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512619
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286063
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 9230909) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is UMJCVGDTDMKFHN-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-15-6-4-7-16(2)22(15)24-19(26)13-25(3)20(27)14-29-21(28)11-10-17-8-5-9-18(23)12-17/h4-12H,13-14H2,1-3H3,(H,24,26)/b11-10+.
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 398.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9230909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).