[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C21H19BrN4O5 — CID 27956228

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c2ccccc2c1=O
InChIInChI=1S/C21H19BrN4O5/c1-2-26-20(29)14-8-4-3-7-13(14)19(25-26)21(30)31-12-18(28)23-11-17(27)24-16-10-6-5-9-15(16)22/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyMMQKSIGTXNNCRF-UHFFFAOYSA-N
MW487.31 g/mol
LogP2.09
Rot. Bonds7

About [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 27956228) has the molecular formula C21H19BrN4O5 and a molecular weight of 487.31 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID27956228
Molecular FormulaC21H19BrN4O5
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c2ccccc2c1=O
InChIInChI=1S/C21H19BrN4O5/c1-2-26-20(29)14-8-4-3-7-13(14)19(25-26)21(30)31-12-18(28)23-11-17(27)24-16-10-6-5-9-15(16)22/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyMMQKSIGTXNNCRF-UHFFFAOYSA-N
XLogP2.09
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829582
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189884
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7628214
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190133
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400211
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 27956228) is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c2ccccc2c1=O.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MMQKSIGTXNNCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O5/c1-2-26-20(29)14-8-4-3-7-13(14)19(25-26)21(30)31-12-18(28)23-11-17(27)24-16-10-6-5-9-15(16)22/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,27).
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 487.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 27956228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).