(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide

C19H17BrClN3O3 — CID 98913126

IUPAC(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cn3cc(Br)ccc3n2)cc(Cl)c1OC
InChIInChI=1S/C19H17BrClN3O3/c1-26-16-8-12(7-15(21)19(16)27-2)3-6-18(25)22-9-14-11-24-10-13(20)4-5-17(24)23-14/h3-8,10-11H,9H2,1-2H3,(H,22,25)/b6-3+
InChIKeyDLHSIOYUAYWTCP-ZZXKWVIFSA-N
MW450.72 g/mol
LogP4.10
Rot. Bonds6

About (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 98913126) has the molecular formula C19H17BrClN3O3 and a molecular weight of 450.72 g/mol. Its IUPAC name is (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide
PubChem CID98913126
Molecular FormulaC19H17BrClN3O3
Molecular Weight450.72 g/mol
Exact Mass449.01
IUPAC Name(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cn3cc(Br)ccc3n2)cc(Cl)c1OC
InChIInChI=1S/C19H17BrClN3O3/c1-26-16-8-12(7-15(21)19(16)27-2)3-6-18(25)22-9-14-11-24-10-13(20)4-5-17(24)23-14/h3-8,10-11H,9H2,1-2H3,(H,22,25)/b6-3+
InChIKeyDLHSIOYUAYWTCP-ZZXKWVIFSA-N
XLogP4.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.72
LogP ≤ 54.10
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

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
CID 72689909
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
CID 98807950
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]pentanamide
CID 47343482
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713690
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 60551625

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide (CID 98913126) is (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cn3cc(Br)ccc3n2)cc(Cl)c1OC.
What is the InChIKey of (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DLHSIOYUAYWTCP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17BrClN3O3/c1-26-16-8-12(7-15(21)19(16)27-2)3-6-18(25)22-9-14-11-24-10-13(20)4-5-17(24)23-14/h3-8,10-11H,9H2,1-2H3,(H,22,25)/b6-3+.
What are the key properties of (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 450.72 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 98913126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).