[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C22H23N3O4 — CID 2407451

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-22(2,3)25(13-15-9-5-4-6-10-15)18(26)14-29-21(28)19-16-11-7-8-12-17(16)20(27)24-23-19/h4-12H,13-14H2,1-3H3,(H,24,27)
InChIKeyRGXBPVJXVXGHSG-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.91
Rot. Bonds5

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 2407451) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID2407451
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-22(2,3)25(13-15-9-5-4-6-10-15)18(26)14-29-21(28)19-16-11-7-8-12-17(16)20(27)24-23-19/h4-12H,13-14H2,1-3H3,(H,24,27)
InChIKeyRGXBPVJXVXGHSG-UHFFFAOYSA-N
XLogP2.91
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785207
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55397822
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681447
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7508565
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660738
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 2619365
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 2407451) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is RGXBPVJXVXGHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,3)25(13-15-9-5-4-6-10-15)18(26)14-29-21(28)19-16-11-7-8-12-17(16)20(27)24-23-19/h4-12H,13-14H2,1-3H3,(H,24,27).
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 2407451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).