[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate

C20H20F2N2O5 — CID 7224284

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H20F2N2O5/c1-2-3-10-23-15-7-5-4-6-14(15)19(26)27-12-18(25)24-13-8-9-16-17(11-13)29-20(21,22)28-16/h4-9,11,23H,2-3,10,12H2,1H3,(H,24,25)
InChIKeyCOPXGTMFPBXTPU-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.02
Rot. Bonds8

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate (PubChem CID 7224284) has the molecular formula C20H20F2N2O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
PubChem CID7224284
Molecular FormulaC20H20F2N2O5
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H20F2N2O5/c1-2-3-10-23-15-7-5-4-6-14(15)19(26)27-12-18(25)24-13-8-9-16-17(11-13)29-20(21,22)28-16/h4-9,11,23H,2-3,10,12H2,1H3,(H,24,25)
InChIKeyCOPXGTMFPBXTPU-UHFFFAOYSA-N
XLogP4.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602604
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7256866
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512472
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955708
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate (CID 7224284) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
The InChIKey is COPXGTMFPBXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5/c1-2-3-10-23-15-7-5-4-6-14(15)19(26)27-12-18(25)24-13-8-9-16-17(11-13)29-20(21,22)28-16/h4-9,11,23H,2-3,10,12H2,1H3,(H,24,25).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate has a molecular weight of 406.39 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 7224284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).