(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H21NO4 — CID 26037093

IUPAC(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCOc1ccc2ccccc2c1
InChIInChI=1S/C22H21NO4/c1-15-21(27-20-9-5-4-8-19(20)26-15)22(24)23-12-13-25-18-11-10-16-6-2-3-7-17(16)14-18/h2-11,14-15,21H,12-13H2,1H3,(H,23,24)/t15-,21+/m1/s1
InChIKeyRVWGCCOJTKAEHX-VFNWGFHPSA-N
MW363.41 g/mol
LogP3.56
Rot. Bonds5

About (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 26037093) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID26037093
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCOc1ccc2ccccc2c1
InChIInChI=1S/C22H21NO4/c1-15-21(27-20-9-5-4-8-19(20)26-15)22(24)23-12-13-25-18-11-10-16-6-2-3-7-17(16)14-18/h2-11,14-15,21H,12-13H2,1H3,(H,23,24)/t15-,21+/m1/s1
InChIKeyRVWGCCOJTKAEHX-VFNWGFHPSA-N
XLogP3.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.56
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,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52535053
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
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
1-(2-naphthalen-2-yloxyethyl)-3-propylurea
CID 95904010
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
2-[methyl-[2-(2-naphthalen-2-yloxyethylamino)-2-oxoethyl]amino]acetamide
CID 56818402
3-amino-N-(2-naphthalen-2-yloxyethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119694948
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278
3-amino-N-(2-naphthalen-2-yloxyethyl)butanamide
CID 119694969
(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94066775

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 26037093) is (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCCOc1ccc2ccccc2c1.
What is the InChIKey of (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RVWGCCOJTKAEHX-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-21(27-20-9-5-4-8-19(20)26-15)22(24)23-12-13-25-18-11-10-16-6-2-3-7-17(16)14-18/h2-11,14-15,21H,12-13H2,1H3,(H,23,24)/t15-,21+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 26037093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).