[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C25H28N2O6 — CID 26989650

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1C
InChIInChI=1S/C25H28N2O6/c1-16-6-5-7-19(17(16)2)26-24(30)27-22(28)15-33-23(29)25(10-3-4-11-25)18-8-9-20-21(14-18)32-13-12-31-20/h5-9,14H,3-4,10-13,15H2,1-2H3,(H2,26,27,28,30)
InChIKeyIWAQGGGXIROVRG-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.78
Rot. Bonds5

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 26989650) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID26989650
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1C
InChIInChI=1S/C25H28N2O6/c1-16-6-5-7-19(17(16)2)26-24(30)27-22(28)15-33-23(29)25(10-3-4-11-25)18-8-9-20-21(14-18)32-13-12-31-20/h5-9,14H,3-4,10-13,15H2,1-2H3,(H2,26,27,28,30)
InChIKeyIWAQGGGXIROVRG-UHFFFAOYSA-N
XLogP3.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531484
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dimethylphenyl)cyclopropane-1-carboxamide
CID 113198710
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531539
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649060
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989522
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531540
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 55480019
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531461
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531475
(2-morpholin-4-yl-2-oxoethyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989506
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661544

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 26989650) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is Cc1cccc(NC(=O)NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is IWAQGGGXIROVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-16-6-5-7-19(17(16)2)26-24(30)27-22(28)15-33-23(29)25(10-3-4-11-25)18-8-9-20-21(14-18)32-13-12-31-20/h5-9,14H,3-4,10-13,15H2,1-2H3,(H2,26,27,28,30).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 26989650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).