N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide

C22H25F3N4O3 — CID 89357877

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide
SMILES[H]/N=C/CCN(CC)c1nc(C(F)(F)F)ccc1CCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25F3N4O3/c1-2-29(11-3-10-26)21-15(4-8-19(28-21)22(23,24)25)5-9-20(30)27-16-6-7-17-18(14-16)32-13-12-31-17/h4,6-8,10,14,26H,2-3,5,9,11-13H2,1H3,(H,27,30)/b26-10+
InChIKeyYJBPCEYYUYIDTB-NSKAYECMSA-N
MW450.46 g/mol
LogP4.31
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 89357877) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide
PubChem CID89357877
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide
SMILES[H]/N=C/CCN(CC)c1nc(C(F)(F)F)ccc1CCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25F3N4O3/c1-2-29(11-3-10-26)21-15(4-8-19(28-21)22(23,24)25)5-9-20(30)27-16-6-7-17-18(14-16)32-13-12-31-17/h4,6-8,10,14,26H,2-3,5,9,11-13H2,1H3,(H,27,30)/b26-10+
InChIKeyYJBPCEYYUYIDTB-NSKAYECMSA-N
XLogP4.31
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530768
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methyl-1,3-oxazol-4-yl)propanamide
CID 110679338
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756022
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19550163
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 39705764
3-[acetyl(propyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113115082
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 3163586
N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
CID 55482212

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide (CID 89357877) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide is [H]/N=C/CCN(CC)c1nc(C(F)(F)F)ccc1CCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide?
The InChIKey is YJBPCEYYUYIDTB-NSKAYECMSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-2-29(11-3-10-26)21-15(4-8-19(28-21)22(23,24)25)5-9-20(30)27-16-6-7-17-18(14-16)32-13-12-31-17/h4,6-8,10,14,26H,2-3,5,9,11-13H2,1H3,(H,27,30)/b26-10+.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 450.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[ethyl(3-iminopropyl)amino]-6-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 89357877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).