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

C18H18ClNO4 — CID 2079986

IUPAC2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H18ClNO4/c1-12-8-13(19)6-7-15(12)23-11-18(21)20-9-14-10-22-16-4-2-3-5-17(16)24-14/h2-8,14H,9-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyPIYXGGGQOPTFNA-AWEZNQCLSA-N
MW347.80 g/mol
LogP2.98
Rot. Bonds5

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

2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 2079986) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID2079986
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H18ClNO4/c1-12-8-13(19)6-7-15(12)23-11-18(21)20-9-14-10-22-16-4-2-3-5-17(16)24-14/h2-8,14H,9-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyPIYXGGGQOPTFNA-AWEZNQCLSA-N
XLogP2.98
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

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Related Compounds

2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
2-(2-chloro-5-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758361
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
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139
2-(2,4-difluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 51174288
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
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-[(dimethylamino)methyl]-4-phenylphenoxy]acetamide
CID 26348552
2-(3-acetylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758419
(2S)-2-(2,4-dichlorophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7758495
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870838

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 2079986) is 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is PIYXGGGQOPTFNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-12-8-13(19)6-7-15(12)23-11-18(21)20-9-14-10-22-16-4-2-3-5-17(16)24-14/h2-8,14H,9-11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 347.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 2079986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).