N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide

C22H22BrN3O3 — CID 171342877

IUPACN-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIInChI=1S/C22H22BrN3O3/c1-14-15(2)25-26(13-21(27)24-18-9-7-17(23)8-10-18)22(28)20(14)12-16-5-4-6-19(11-16)29-3/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyUANCQUKKJVFYBQ-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.86
Rot. Bonds6

About N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide

N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide (PubChem CID 171342877) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide
PubChem CID171342877
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIInChI=1S/C22H22BrN3O3/c1-14-15(2)25-26(13-21(27)24-18-9-7-17(23)8-10-18)22(28)20(14)12-16-5-4-6-19(11-16)29-3/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyUANCQUKKJVFYBQ-UHFFFAOYSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide (CID 171342877) is N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide is COc1cccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide?
The InChIKey is UANCQUKKJVFYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-14-15(2)25-26(13-21(27)24-18-9-7-17(23)8-10-18)22(28)20(14)12-16-5-4-6-19(11-16)29-3/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide?
N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide has a molecular weight of 456.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 171342877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).