(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H19N3O3 — CID 95156221

IUPAC(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(N(C)C)cn1
InChIInChI=1S/C17H19N3O3/c1-11-16(23-14-7-5-4-6-13(14)22-11)17(21)19-15-9-8-12(10-18-15)20(2)3/h4-11,16H,1-3H3,(H,18,19,21)/t11-,16-/m1/s1
InChIKeyDEYFUGDCNOVSCC-BDJLRTHQSA-N
MW313.36 g/mol
LogP2.31
Rot. Bonds3

About (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 95156221) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID95156221
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(N(C)C)cn1
InChIInChI=1S/C17H19N3O3/c1-11-16(23-14-7-5-4-6-13(14)22-11)17(21)19-15-9-8-12(10-18-15)20(2)3/h4-11,16H,1-3H3,(H,18,19,21)/t11-,16-/m1/s1
InChIKeyDEYFUGDCNOVSCC-BDJLRTHQSA-N
XLogP2.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
(2S,3R)-2-methyl-N-(5-morpholin-4-yl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38142951
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63819901
(2S,3R)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246504
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3S)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyloxane-3-carboxamide
CID 129400783
N-[5-(dimethylamino)-2-pyridinyl]-2-methyloxane-3-carboxamide
CID 129000728
(2R,3S)-N-[5-(dimethylamino)-2-pyridinyl]-2-methylmorpholine-3-carboxamide
CID 120940037
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 95156221) is (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(N(C)C)cn1.
What is the InChIKey of (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DEYFUGDCNOVSCC-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-16(23-14-7-5-4-6-13(14)22-11)17(21)19-15-9-8-12(10-18-15)20(2)3/h4-11,16H,1-3H3,(H,18,19,21)/t11-,16-/m1/s1.
What are the key properties of (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 95156221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).