2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide

C24H31N3O5 — CID 54036402

IUPAC2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2(NCC(O)C3COc4ccccc4O3)CCNCC2)cc1
InChIInChI=1S/C24H31N3O5/c1-30-18-8-6-17(7-9-18)27-23(29)14-24(10-12-25-13-11-24)26-15-19(28)22-16-31-20-4-2-3-5-21(20)32-22/h2-9,19,22,25-26,28H,10-16H2,1H3,(H,27,29)
InChIKeyLJGNXRFDOBLJEY-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.94
Rot. Bonds8

About 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 54036402) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID54036402
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2(NCC(O)C3COc4ccccc4O3)CCNCC2)cc1
InChIInChI=1S/C24H31N3O5/c1-30-18-8-6-17(7-9-18)27-23(29)14-24(10-12-25-13-11-24)26-15-19(28)22-16-31-20-4-2-3-5-21(20)32-22/h2-9,19,22,25-26,28H,10-16H2,1H3,(H,27,29)
InChIKeyLJGNXRFDOBLJEY-UHFFFAOYSA-N
XLogP1.94
TPSA101.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 12608520
(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094964
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide
CID 54322164
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817257
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 13393395
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147781
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 54036402) is 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2(NCC(O)C3COc4ccccc4O3)CCNCC2)cc1.
What is the InChIKey of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LJGNXRFDOBLJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-30-18-8-6-17(7-9-18)27-23(29)14-24(10-12-25-13-11-24)26-15-19(28)22-16-31-20-4-2-3-5-21(20)32-22/h2-9,19,22,25-26,28H,10-16H2,1H3,(H,27,29).
What are the key properties of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 441.53 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 54036402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).