(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21NO6 — CID 41117211

IUPAC(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-11-17(26-14-8-6-5-7-13(14)25-11)19(21)20-12-9-15(22-2)18(24-4)16(10-12)23-3/h5-11,17H,1-4H3,(H,20,21)/t11-,17-/m1/s1
InChIKeyZDVKJESXHWTXCS-PIGZYNQJSA-N
MW359.38 g/mol
LogP2.88
Rot. Bonds5

About (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41117211) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41117211
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-11-17(26-14-8-6-5-7-13(14)25-11)19(21)20-12-9-15(22-2)18(24-4)16(10-12)23-3/h5-11,17H,1-4H3,(H,20,21)/t11-,17-/m1/s1
InChIKeyZDVKJESXHWTXCS-PIGZYNQJSA-N
XLogP2.88
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
N-(3,4,5-trimethoxyphenyl)-9H-xanthene-9-carboxamide
CID 2987222
N-(3,4-dipropoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46807965
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46510491
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93235059
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97310718
methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7393044
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63819901
2-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 7741659

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41117211) is (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cc(OC)c1OC.
What is the InChIKey of (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZDVKJESXHWTXCS-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11-17(26-14-8-6-5-7-13(14)25-11)19(21)20-12-9-15(22-2)18(24-4)16(10-12)23-3/h5-11,17H,1-4H3,(H,20,21)/t11-,17-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41117211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).