[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C21H20ClN3O3 — CID 7734518

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2c(Cl)nc3ccccn23)cc1
InChIInChI=1S/C21H20ClN3O3/c1-3-15-7-9-16(10-8-15)23-21(27)14(2)28-19(26)12-11-17-20(22)24-18-6-4-5-13-25(17)18/h4-14H,3H2,1-2H3,(H,23,27)/b12-11+/t14-/m1/s1
InChIKeyAOFZFNDIJNTGEP-GCZGRYASSA-N
MW397.86 g/mol
LogP4.13
Rot. Bonds6

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 7734518) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID7734518
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2c(Cl)nc3ccccn23)cc1
InChIInChI=1S/C21H20ClN3O3/c1-3-15-7-9-16(10-8-15)23-21(27)14(2)28-19(26)12-11-17-20(22)24-18-6-4-5-13-25(17)18/h4-14H,3H2,1-2H3,(H,23,27)/b12-11+/t14-/m1/s1
InChIKeyAOFZFNDIJNTGEP-GCZGRYASSA-N
XLogP4.13
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 ≤ 54.13
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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734968
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734890
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951314
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951310
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734820
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951236
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734902
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734997
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734995
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951364
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951386
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 7734518) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2c(Cl)nc3ccccn23)cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is AOFZFNDIJNTGEP-GCZGRYASSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-3-15-7-9-16(10-8-15)23-21(27)14(2)28-19(26)12-11-17-20(22)24-18-6-4-5-13-25(17)18/h4-14H,3H2,1-2H3,(H,23,27)/b12-11+/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 397.86 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 7734518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).