N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide

C22H22ClN3O4 — CID 155519289

IUPACN-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1OC
InChIInChI=1S/C22H22ClN3O4/c1-14-11-16(12-15-5-4-6-19(29-2)21(15)30-3)22(28)26(25-14)13-20(27)24-18-9-7-17(23)8-10-18/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyLTXIWGKPXJBTIW-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.45
Rot. Bonds7

About N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide

N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide (PubChem CID 155519289) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide
PubChem CID155519289
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1OC
InChIInChI=1S/C22H22ClN3O4/c1-14-11-16(12-15-5-4-6-19(29-2)21(15)30-3)22(28)26(25-14)13-20(27)24-18-9-7-17(23)8-10-18/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyLTXIWGKPXJBTIW-UHFFFAOYSA-N
XLogP3.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide (CID 155519289) is N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide is COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1OC.
What is the InChIKey of N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
The InChIKey is LTXIWGKPXJBTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14-11-16(12-15-5-4-6-19(29-2)21(15)30-3)22(28)26(25-14)13-20(27)24-18-9-7-17(23)8-10-18/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide has a molecular weight of 427.89 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[5-[(2,3-dimethoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 155519289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).