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

C17H18N2O4 — CID 37485077

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

(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 37485077) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 37485077
• Molecular Formula: C17H18N2O4
• Molecular Weight: 314.34 g/mol
• Exact Mass: 314.13
• IUPAC Name: (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ncccc1CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C
• InChI: InChI=1S/C17H18N2O4/c1-11-15(23-14-8-4-3-7-13(14)22-11)16(20)19-10-12-6-5-9-18-17(12)21-2/h3-9,11,15H,10H2,1-2H3,(H,19,20)/t11-,15-/m0/s1
• InChIKey: KCOJTYUNFRHEGU-NHYWBVRUSA-N
• XLogP: 1.93
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.34
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 37485077) is (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ncccc1CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C.

What is the InChIKey of (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is KCOJTYUNFRHEGU-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-15(23-14-8-4-3-7-13(14)22-11)16(20)19-10-12-6-5-9-18-17(12)21-2/h3-9,11,15H,10H2,1-2H3,(H,19,20)/t11-,15-/m0/s1.

What are the key properties of (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 37485077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).