[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate

C25H26ClN3O6 — CID 118495849

IUPAC[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccc(C#N)cc1)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(C)cc1C
InChIInChI=1S/C25H26ClN3O6/c1-15-5-10-21(16(2)13-15)29(12-11-26)25(33)23(35-18(4)31)22(34-17(3)30)24(32)28-20-8-6-19(14-27)7-9-20/h5-10,13,22-23H,11-12H2,1-4H3,(H,28,32)/t22-,23-/m1/s1
InChIKeyMCQMFHMXSHRRCQ-DHIUTWEWSA-N
MW499.95 g/mol
LogP3.25
Rot. Bonds9

About [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate

[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate (PubChem CID 118495849) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate
PubChem CID118495849
Molecular FormulaC25H26ClN3O6
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccc(C#N)cc1)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(C)cc1C
InChIInChI=1S/C25H26ClN3O6/c1-15-5-10-21(16(2)13-15)29(12-11-26)25(33)23(35-18(4)31)22(34-17(3)30)24(32)28-20-8-6-19(14-27)7-9-20/h5-10,13,22-23H,11-12H2,1-4H3,(H,28,32)/t22-,23-/m1/s1
InChIKeyMCQMFHMXSHRRCQ-DHIUTWEWSA-N
XLogP3.25
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-2,4-dimethylanilino)-N-(4-cyanophenyl)propanamide
CID 113124281
N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide
CID 76717361
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 7035495
[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814705
N-(4-cyanophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 17427781
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
2-(N-acetyl-2,4-dimethylanilino)-N-(3-cyanophenyl)acetamide
CID 113168034
3-(N-acetyl-2-methoxy-5-methylanilino)-N-(4-cyanophenyl)propanamide
CID 113129676
N-(4-cyanophenyl)-N'-(2,4-dimethylphenyl)oxamide
CID 108515416

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate (CID 118495849) is [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate is CC(=O)O[C@@H](C(=O)Nc1ccc(C#N)cc1)[C@@H](OC(C)=O)C(=O)N(CCCl)c1ccc(C)cc1C.
What is the InChIKey of [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate?
The InChIKey is MCQMFHMXSHRRCQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-15-5-10-21(16(2)13-15)29(12-11-26)25(33)23(35-18(4)31)22(34-17(3)30)24(32)28-20-8-6-19(14-27)7-9-20/h5-10,13,22-23H,11-12H2,1-4H3,(H,28,32)/t22-,23-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate?
[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate has a molecular weight of 499.95 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 118495849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).