methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate

C20H21N3O3 — CID 60579194

IUPACmethyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O3/c1-15-17-10-6-7-11-18(17)20(25)23(21-15)14-22(13-19(24)26-2)12-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3
InChIKeyOSKYSWKQVMGTSJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate

methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate (PubChem CID 60579194) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
PubChem CID60579194
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O3/c1-15-17-10-6-7-11-18(17)20(25)23(21-15)14-22(13-19(24)26-2)12-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3
InChIKeyOSKYSWKQVMGTSJ-UHFFFAOYSA-N
XLogP2.34
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate (CID 60579194) is methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate is COC(=O)CN(Cc1ccccc1)Cn1nc(C)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate?
The InChIKey is OSKYSWKQVMGTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-15-17-10-6-7-11-18(17)20(25)23(21-15)14-22(13-19(24)26-2)12-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate?
methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate has a molecular weight of 351.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]acetate is sourced from PubChem (CID 60579194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).