N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C21H23N3O4 — CID 1072359

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C21H23N3O4/c1-24-21(26)16-7-5-4-6-15(16)17(23-24)13-20(25)22-11-10-14-8-9-18(27-2)19(12-14)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeySSGKLQOIMFNACR-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.85
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 1072359) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID1072359
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C21H23N3O4/c1-24-21(26)16-7-5-4-6-15(16)17(23-24)13-20(25)22-11-10-14-8-9-18(27-2)19(12-14)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeySSGKLQOIMFNACR-UHFFFAOYSA-N
XLogP1.85
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 1072359) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is COc1ccc(CCNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is SSGKLQOIMFNACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-24-21(26)16-7-5-4-6-15(16)17(23-24)13-20(25)22-11-10-14-8-9-18(27-2)19(12-14)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 381.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 1072359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).