N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide

C26H28N2O4 — CID 26348552

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide
SMILESCN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O4/c1-28(2)16-21-14-20(19-8-4-3-5-9-19)12-13-23(21)31-18-26(29)27-15-22-17-30-24-10-6-7-11-25(24)32-22/h3-14,22H,15-18H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyJPMVTIKFIIUXHA-QFIPXVFZSA-N
MW432.52 g/mol
LogP3.75
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide (PubChem CID 26348552) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide
PubChem CID26348552
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide
SMILESCN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O4/c1-28(2)16-21-14-20(19-8-4-3-5-9-19)12-13-23(21)31-18-26(29)27-15-22-17-30-24-10-6-7-11-25(24)32-22/h3-14,22H,15-18H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyJPMVTIKFIIUXHA-QFIPXVFZSA-N
XLogP3.75
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 51174288
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(2-bromo-4-methylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 38450543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
2-(2-chloro-5-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758361
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100578615
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8894340
2-(3-acetylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758419
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide (CID 26348552) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide is CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide?
The InChIKey is JPMVTIKFIIUXHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-28(2)16-21-14-20(19-8-4-3-5-9-19)12-13-23(21)31-18-26(29)27-15-22-17-30-24-10-6-7-11-25(24)32-22/h3-14,22H,15-18H2,1-2H3,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide has a molecular weight of 432.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide is sourced from PubChem (CID 26348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).