[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C22H23FN2O4 — CID 9333376

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c1-15-5-4-6-16(2)22(15)24-19(26)13-25(3)20(27)14-29-21(28)12-9-17-7-10-18(23)11-8-17/h4-12H,13-14H2,1-3H3,(H,24,26)/b12-9+
InChIKeyDTBKUTWGMOXRFZ-FMIVXFBMSA-N
MW398.43 g/mol
LogP3.10
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 9333376) 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-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID9333376
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c1-15-5-4-6-16(2)22(15)24-19(26)13-25(3)20(27)14-29-21(28)12-9-17-7-10-18(23)11-8-17/h4-12H,13-14H2,1-3H3,(H,24,26)/b12-9+
InChIKeyDTBKUTWGMOXRFZ-FMIVXFBMSA-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'}

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230909
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198407
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953247
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 34932581
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7604763
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333809
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 9333376) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is DTBKUTWGMOXRFZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-15-5-4-6-16(2)22(15)24-19(26)13-25(3)20(27)14-29-21(28)12-9-17-7-10-18(23)11-8-17/h4-12H,13-14H2,1-3H3,(H,24,26)/b12-9+.
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-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-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9333376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).