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

C20H23NO4 — CID 51928027

IUPAC(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCCOCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-15-19(25-18-11-6-5-10-17(18)24-15)20(22)21-12-7-13-23-14-16-8-3-2-4-9-16/h2-6,8-11,15,19H,7,12-14H2,1H3,(H,21,22)/t15-,19+/m0/s1
InChIKeyOLFPZBPUAVVMFI-HNAYVOBHSA-N
MW341.41 g/mol
LogP2.94
Rot. Bonds7

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

(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51928027) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51928027
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCCOCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-15-19(25-18-11-6-5-10-17(18)24-15)20(22)21-12-7-13-23-14-16-8-3-2-4-9-16/h2-6,8-11,15,19H,7,12-14H2,1H3,(H,21,22)/t15-,19+/m0/s1
InChIKeyOLFPZBPUAVVMFI-HNAYVOBHSA-N
XLogP2.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.94
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-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
CID 79468465
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52535053
N-(3-hydroxy-4-methoxybutyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103877542
2-methyl-N-[2-(3-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43041216
1-methyl-3-(3-phenylmethoxypropyl)urea
CID 47127496
2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
CID 119234028
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid
CID 103496536
(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 (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51928027) is (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCCOCc1ccccc1.
What is the InChIKey of (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OLFPZBPUAVVMFI-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15-19(25-18-11-6-5-10-17(18)24-15)20(22)21-12-7-13-23-14-16-8-3-2-4-9-16/h2-6,8-11,15,19H,7,12-14H2,1H3,(H,21,22)/t15-,19+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51928027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).