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

Name: [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₃N₃O₄ — CID 2407451

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 CID	2407451
Molecular Formula	C₂₂H₂₃N₃O₄
Molecular Weight	393.44 g/mol
Exact Mass	393.17
IUPAC Name	[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILES	CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChI	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)
InChIKey	RGXBPVJXVXGHSG-UHFFFAOYSA-N
XLogP	2.91
TPSA	92.36 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 2407451 — identifiers, structure, computed properties (public domain)

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