[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate

C25H28N4O4 — CID 43034467

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
SMILESCCCn1c(=O)n(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc21
InChIInChI=1S/C25H28N4O4/c1-4-11-28-21-8-5-6-9-22(21)29(25(28)32)16-24(31)33-17-23(30)27(12-7-10-26)20-14-18(2)13-19(3)15-20/h5-6,8-9,13-15H,4,7,11-12,16-17H2,1-3H3
InChIKeyZNKHGAASLZTDJW-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.32
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate (PubChem CID 43034467) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
PubChem CID43034467
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
SMILESCCCn1c(=O)n(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc21
InChIInChI=1S/C25H28N4O4/c1-4-11-28-21-8-5-6-9-22(21)29(25(28)32)16-24(31)33-17-23(30)27(12-7-10-26)20-14-18(2)13-19(3)15-20/h5-6,8-9,13-15H,4,7,11-12,16-17H2,1-3H3
InChIKeyZNKHGAASLZTDJW-UHFFFAOYSA-N
XLogP3.32
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795314
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 46645811
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 16534808
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 27561089
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695284

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate (CID 43034467) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate is CCCn1c(=O)n(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc21.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate?
The InChIKey is ZNKHGAASLZTDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-11-28-21-8-5-6-9-22(21)29(25(28)32)16-24(31)33-17-23(30)27(12-7-10-26)20-14-18(2)13-19(3)15-20/h5-6,8-9,13-15H,4,7,11-12,16-17H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate has a molecular weight of 448.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 43034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).