[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C21H20ClN3O3 — CID 7734796

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1c(Cl)nc2ccccn12
InChIInChI=1S/C21H20ClN3O3/c1-3-15-8-6-7-14(2)20(15)24-18(26)13-28-19(27)11-10-16-21(22)23-17-9-4-5-12-25(16)17/h4-12H,3,13H2,1-2H3,(H,24,26)/b11-10+
InChIKeyUFSXFHILPHCHCQ-ZHACJKMWSA-N
MW397.86 g/mol
LogP4.05
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 7734796) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID7734796
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1c(Cl)nc2ccccn12
InChIInChI=1S/C21H20ClN3O3/c1-3-15-8-6-7-14(2)20(15)24-18(26)13-28-19(27)11-10-16-21(22)23-17-9-4-5-12-25(16)17/h4-12H,3,13H2,1-2H3,(H,24,26)/b11-10+
InChIKeyUFSXFHILPHCHCQ-ZHACJKMWSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735155
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734837
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734542
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734768
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734725
[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735237
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735188
(2-ethoxyphenyl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735447
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734671
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 11914413
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 11914412
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 7734796) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is CCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1c(Cl)nc2ccccn12.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is UFSXFHILPHCHCQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-3-15-8-6-7-14(2)20(15)24-18(26)13-28-19(27)11-10-16-21(22)23-17-9-4-5-12-25(16)17/h4-12H,3,13H2,1-2H3,(H,24,26)/b11-10+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 397.86 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 7734796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).