[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H21N3O4 — CID 7789921

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-2-24(13-15-8-4-3-5-9-15)19(25)14-28-20(26)12-18-16-10-6-7-11-17(16)21(27)23-22-18/h3-11H,2,12-14H2,1H3,(H,23,27)
InChIKeyYTOCSFODIRXEIF-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.06
Rot. Bonds7

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789921) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789921
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-2-24(13-15-8-4-3-5-9-15)19(25)14-28-20(26)12-18-16-10-6-7-11-17(16)21(27)23-22-18/h3-11H,2,12-14H2,1H3,(H,23,27)
InChIKeyYTOCSFODIRXEIF-UHFFFAOYSA-N
XLogP2.06
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 71822913
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251322
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403
N-benzyl-N-ethyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
CID 59751930
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789831
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7489324
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
2-(4-oxo-3H-phthalazin-1-yl)-N-phenylmethoxyacetamide
CID 17472409
(2-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789873

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789921) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CCN(Cc1ccccc1)C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is YTOCSFODIRXEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-24(13-15-8-4-3-5-9-15)19(25)14-28-20(26)12-18-16-10-6-7-11-17(16)21(27)23-22-18/h3-11H,2,12-14H2,1H3,(H,23,27).
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 379.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).