(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H23NO4 — CID 52535053

IUPAC(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C
InChIInChI=1S/C20H23NO4/c1-13-7-6-8-14(2)18(13)23-12-11-21-20(22)19-15(3)24-16-9-4-5-10-17(16)25-19/h4-10,15,19H,11-12H2,1-3H3,(H,21,22)/t15-,19-/m1/s1
InChIKeyPUZVPOKFEQJHMQ-DNVCBOLYSA-N
MW341.41 g/mol
LogP3.03
Rot. Bonds5

About (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52535053) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52535053
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C
InChIInChI=1S/C20H23NO4/c1-13-7-6-8-14(2)18(13)23-12-11-21-20(22)19-15(3)24-16-9-4-5-10-17(16)25-19/h4-10,15,19H,11-12H2,1-3H3,(H,21,22)/t15-,19-/m1/s1
InChIKeyPUZVPOKFEQJHMQ-DNVCBOLYSA-N
XLogP3.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(3-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43041216
(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 26037093
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47015682
2-methyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46697570
(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94042033
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121057861
(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94066775
cis-(1R,2S)-N-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 94184091

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52535053) is (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc(C)c1OCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C.
What is the InChIKey of (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PUZVPOKFEQJHMQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-7-6-8-14(2)18(13)23-12-11-21-20(22)19-15(3)24-16-9-4-5-10-17(16)25-19/h4-10,15,19H,11-12H2,1-3H3,(H,21,22)/t15-,19-/m1/s1.
What are the key properties of (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52535053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).