(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H23NO4 — CID 97428582

IUPAC(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC[C@@](CNC(=O)[C@@H]1COc2ccccc2O1)(OC)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-20(23-2,15-9-5-4-6-10-15)14-21-19(22)18-13-24-16-11-7-8-12-17(16)25-18/h4-12,18H,3,13-14H2,1-2H3,(H,21,22)/t18-,20-/m0/s1
InChIKeyGXTZBRDUYITYTL-ICSRJNTNSA-N
MW341.41 g/mol
LogP2.89
Rot. Bonds6

About (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97428582) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97428582
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC[C@@](CNC(=O)[C@@H]1COc2ccccc2O1)(OC)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-20(23-2,15-9-5-4-6-10-15)14-21-19(22)18-13-24-16-11-7-8-12-17(16)25-18/h4-12,18H,3,13-14H2,1-2H3,(H,21,22)/t18-,20-/m0/s1
InChIKeyGXTZBRDUYITYTL-ICSRJNTNSA-N
XLogP2.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-(2-methoxy-2-phenylbutyl)cyclopropanecarboxamide
CID 71810719
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106140339
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
CID 103153088
N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106145184
N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106164126
N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599769
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71063723
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97428582) is (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC[C@@](CNC(=O)[C@@H]1COc2ccccc2O1)(OC)c1ccccc1.
What is the InChIKey of (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GXTZBRDUYITYTL-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-20(23-2,15-9-5-4-6-10-15)14-21-19(22)18-13-24-16-11-7-8-12-17(16)25-18/h4-12,18H,3,13-14H2,1-2H3,(H,21,22)/t18-,20-/m0/s1.
What are the key properties of (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97428582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).