N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H21FN2O5 — CID 3807732

IUPACN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CN(CCO)C(=O)C1COc2ccccc2O1)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c21-15-7-5-14(6-8-15)11-22-19(25)12-23(9-10-24)20(26)18-13-27-16-3-1-2-4-17(16)28-18/h1-8,18,24H,9-13H2,(H,22,25)
InChIKeyKGQDFYYPUBRIQS-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.10
Rot. Bonds7

About N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3807732) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3807732
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CN(CCO)C(=O)C1COc2ccccc2O1)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c21-15-7-5-14(6-8-15)11-22-19(25)12-23(9-10-24)20(26)18-13-27-16-3-1-2-4-17(16)28-18/h1-8,18,24H,9-13H2,(H,22,25)
InChIKeyKGQDFYYPUBRIQS-UHFFFAOYSA-N
XLogP1.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55666674
(3R)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718891
(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9095245
(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718890
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 26026086
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3807732) is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CN(CCO)C(=O)C1COc2ccccc2O1)NCc1ccc(F)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KGQDFYYPUBRIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c21-15-7-5-14(6-8-15)11-22-19(25)12-23(9-10-24)20(26)18-13-27-16-3-1-2-4-17(16)28-18/h1-8,18,24H,9-13H2,(H,22,25).
What are the key properties of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 388.40 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3807732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).