ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate

C19H19N3O2 — CID 2887896

IUPACethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C19H19N3O2/c1-3-24-18(23)12-17-15-9-4-5-10-16(15)19(22-21-17)20-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyJWYPANBPTOSYPD-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.79
Rot. Bonds5

About ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate

ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate (PubChem CID 2887896) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate
PubChem CID2887896
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Nameethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C19H19N3O2/c1-3-24-18(23)12-17-15-9-4-5-10-16(15)19(22-21-17)20-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyJWYPANBPTOSYPD-UHFFFAOYSA-N
XLogP3.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate (CID 2887896) is ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate is CCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12.
What is the InChIKey of ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
The InChIKey is JWYPANBPTOSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-3-24-18(23)12-17-15-9-4-5-10-16(15)19(22-21-17)20-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate has a molecular weight of 321.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate is sourced from PubChem (CID 2887896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).