acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C27H37N3O6 — CID 70091394

IUPACacetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)O.Cc1cccc(C)c1NC(=O)CN1CCC(NCC(O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C25H33N3O4.C2H4O2/c1-17-6-5-7-18(2)25(17)27-24(30)15-28-12-10-19(11-13-28)26-14-20(29)23-16-31-21-8-3-4-9-22(21)32-23;1-2(3)4/h3-9,19-20,23,26,29H,10-16H2,1-2H3,(H,27,30);1H3,(H,3,4)
InChIKeyXORUICGUUAXIOD-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.59
Rot. Bonds7

About acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide

acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 70091394) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Nameacetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID70091394
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nameacetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)O.Cc1cccc(C)c1NC(=O)CN1CCC(NCC(O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C25H33N3O4.C2H4O2/c1-17-6-5-7-18(2)25(17)27-24(30)15-28-12-10-19(11-13-28)26-14-20(29)23-16-31-21-8-3-4-9-22(21)32-23;1-2(3)4/h3-9,19-20,23,26,29H,10-16H2,1-2H3,(H,27,30);1H3,(H,3,4)
InChIKeyXORUICGUUAXIOD-UHFFFAOYSA-N
XLogP2.59
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 13393356
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide
CID 54322164
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 13393395
N-(2,6-dimethylphenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]acetamide
CID 86914366
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940797
2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 56509640
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide;hydrochloride
CID 119920937
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
1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 800463
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 12608520
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 70091394) is acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide is CC(=O)O.Cc1cccc(C)c1NC(=O)CN1CCC(NCC(O)C2COc3ccccc3O2)CC1.
What is the InChIKey of acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is XORUICGUUAXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4.C2H4O2/c1-17-6-5-7-18(2)25(17)27-24(30)15-28-12-10-19(11-13-28)26-14-20(29)23-16-31-21-8-3-4-9-22(21)32-23;1-2(3)4/h3-9,19-20,23,26,29H,10-16H2,1-2H3,(H,27,30);1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 499.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 70091394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).