N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide

C21H23F2N3O4 — CID 55482212

IUPACN-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
SMILESCCN(CCC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23F2N3O4/c1-2-26(8-7-20(27)24-14-3-5-16(22)17(23)11-14)13-21(28)25-15-4-6-18-19(12-15)30-10-9-29-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyOYSZTMYAEALIDE-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.03
Rot. Bonds8

About N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide

N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide (PubChem CID 55482212) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
PubChem CID55482212
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC NameN-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
SMILESCCN(CCC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23F2N3O4/c1-2-26(8-7-20(27)24-14-3-5-16(22)17(23)11-14)13-21(28)25-15-4-6-18-19(12-15)30-10-9-29-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyOYSZTMYAEALIDE-UHFFFAOYSA-N
XLogP3.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-3-[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55482803
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride
CID 120980364
2-[(2,3-difluorophenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24508655
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 9030186
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 24508654
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
3-[acetyl(propyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113115082
2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
CID 11847760
N-(3,4-difluorophenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718034

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide (CID 55482212) is N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide is CCN(CCC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide?
The InChIKey is OYSZTMYAEALIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-2-26(8-7-20(27)24-14-3-5-16(22)17(23)11-14)13-21(28)25-15-4-6-18-19(12-15)30-10-9-29-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide?
N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide has a molecular weight of 419.43 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide is sourced from PubChem (CID 55482212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).