3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide

C21H22ClN3O3 — CID 72689909

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCc2cn3cccc(C)c3n2)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-4-28-20-17(22)10-15(11-18(20)27-3)7-8-19(26)23-12-16-13-25-9-5-6-14(2)21(25)24-16/h5-11,13H,4,12H2,1-3H3,(H,23,26)
InChIKeyQBHOTUPHOPNSTP-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.03
Rot. Bonds7

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide (PubChem CID 72689909) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
PubChem CID72689909
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCc2cn3cccc(C)c3n2)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-4-28-20-17(22)10-15(11-18(20)27-3)7-8-19(26)23-12-16-13-25-9-5-6-14(2)21(25)24-16/h5-11,13H,4,12H2,1-3H3,(H,23,26)
InChIKeyQBHOTUPHOPNSTP-UHFFFAOYSA-N
XLogP4.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.03
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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 134014057
(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide
CID 98913126
(E)-3-(4-acetamidophenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
CID 75534685
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220756
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
CID 60533292
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55814699
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide (CID 72689909) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide is CCOc1c(Cl)cc(C=CC(=O)NCc2cn3cccc(C)c3n2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide?
The InChIKey is QBHOTUPHOPNSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-28-20-17(22)10-15(11-18(20)27-3)7-8-19(26)23-12-16-13-25-9-5-6-14(2)21(25)24-16/h5-11,13H,4,12H2,1-3H3,(H,23,26).
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide has a molecular weight of 399.88 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 72689909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).