[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C24H25N3O4 — CID 8727378

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIInChI=1S/C24H25N3O4/c1-17-12-18(2)14-21(13-17)27(11-5-9-25)23(29)16-31-24(30)19-6-3-7-20(15-19)26-10-4-8-22(26)28/h3,6-7,12-15H,4-5,8,10-11,16H2,1-2H3
InChIKeyRERLJYIQNVEIGU-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.53
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8727378) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8727378
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIInChI=1S/C24H25N3O4/c1-17-12-18(2)14-21(13-17)27(11-5-9-25)23(29)16-31-24(30)19-6-3-7-20(15-19)26-10-4-8-22(26)28/h3,6-7,12-15H,4-5,8,10-11,16H2,1-2H3
InChIKeyRERLJYIQNVEIGU-UHFFFAOYSA-N
XLogP3.53
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727677
[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-(ethylsulfamoyl)benzoate
CID 42987140
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238411
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728166
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24572034
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8727378) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is RERLJYIQNVEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-17-12-18(2)14-21(13-17)27(11-5-9-25)23(29)16-31-24(30)19-6-3-7-20(15-19)26-10-4-8-22(26)28/h3,6-7,12-15H,4-5,8,10-11,16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 419.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8727378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).