[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C20H24N4O5 — CID 18267501

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C20H24N4O5/c1-13-8-14(2)10-15(9-13)23(7-5-6-21)16(25)12-29-17(26)11-24-18(27)20(3,4)22-19(24)28/h8-10H,5,7,11-12H2,1-4H3,(H,22,28)
InChIKeyBOAMVZCMZVMZBL-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.42
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 18267501) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID18267501
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C20H24N4O5/c1-13-8-14(2)10-15(9-13)23(7-5-6-21)16(25)12-29-17(26)11-24-18(27)20(3,4)22-19(24)28/h8-10H,5,7,11-12H2,1-4H3,(H,22,28)
InChIKeyBOAMVZCMZVMZBL-UHFFFAOYSA-N
XLogP1.42
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 18267501) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is BOAMVZCMZVMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-8-14(2)10-15(9-13)23(7-5-6-21)16(25)12-29-17(26)11-24-18(27)20(3,4)22-19(24)28/h8-10H,5,7,11-12H2,1-4H3,(H,22,28).
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 400.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 18267501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).