3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide

C21H21BrCl2N4O3 — CID 10625996

IUPAC3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide
SMILESCC(=O)NCCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIInChI=1S/C21H21BrCl2N4O3/c1-12-20(22)28-10-4-5-17(21(28)26-12)31-11-14-15(23)6-7-16(19(14)24)27(3)18(30)8-9-25-13(2)29/h4-7,10H,8-9,11H2,1-3H3,(H,25,29)
InChIKeyNJOUHIUGAFKRTI-UHFFFAOYSA-N
MW528.23 g/mol
LogP4.78
Rot. Bonds7

About 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide

3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide (PubChem CID 10625996) has the molecular formula C21H21BrCl2N4O3 and a molecular weight of 528.23 g/mol. Its IUPAC name is 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide
PubChem CID10625996
Molecular FormulaC21H21BrCl2N4O3
Molecular Weight528.23 g/mol
Exact Mass526.02
IUPAC Name3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide
SMILESCC(=O)NCCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIInChI=1S/C21H21BrCl2N4O3/c1-12-20(22)28-10-4-5-17(21(28)26-12)31-11-14-15(23)6-7-16(19(14)24)27(3)18(30)8-9-25-13(2)29/h4-7,10H,8-9,11H2,1-3H3,(H,25,29)
InChIKeyNJOUHIUGAFKRTI-UHFFFAOYSA-N
XLogP4.78
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.23
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide?
The IUPAC name of 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide (CID 10625996) is 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide.
What is the SMILES notation for 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide?
The canonical SMILES for 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide is CC(=O)NCCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.
What is the InChIKey of 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide?
The InChIKey is NJOUHIUGAFKRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrCl2N4O3/c1-12-20(22)28-10-4-5-17(21(28)26-12)31-11-14-15(23)6-7-16(19(14)24)27(3)18(30)8-9-25-13(2)29/h4-7,10H,8-9,11H2,1-3H3,(H,25,29).
What are the key properties of 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide?
3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide has a molecular weight of 528.23 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methylpropanamide is sourced from PubChem (CID 10625996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).