[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C25H26N4O5 — CID 55325550

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H26N4O5/c1-4-33-19-12-10-18(11-13-19)28(15-7-14-26)22(30)16-34-25(32)23-20-8-5-6-9-21(20)24(31)29(27-23)17(2)3/h5-6,8-13,17H,4,7,15-16H2,1-3H3
InChIKeyNINKNDZBEIIQAM-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.48
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 55325550) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID55325550
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H26N4O5/c1-4-33-19-12-10-18(11-13-19)28(15-7-14-26)22(30)16-34-25(32)23-20-8-5-6-9-21(20)24(31)29(27-23)17(2)3/h5-6,8-13,17H,4,7,15-16H2,1-3H3
InChIKeyNINKNDZBEIIQAM-UHFFFAOYSA-N
XLogP3.48
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795314
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
CID 56534575
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42977280
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 55325550) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is NINKNDZBEIIQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-4-33-19-12-10-18(11-13-19)28(15-7-14-26)22(30)16-34-25(32)23-20-8-5-6-9-21(20)24(31)29(27-23)17(2)3/h5-6,8-13,17H,4,7,15-16H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 55325550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).