N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide

C16H15N3O4 — CID 7097724

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)C(=O)Nc1ccccn1
InChIInChI=1S/C16H15N3O4/c20-15(16(21)19-14-7-3-4-8-17-14)18-9-11-10-22-12-5-1-2-6-13(12)23-11/h1-8,11H,9-10H2,(H,18,20)(H,17,19,21)/t11-/m0/s1
InChIKeyRMHNYSZKFDGMEA-NSHDSACASA-N
MW313.31 g/mol
LogP0.98
Rot. Bonds3

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide (PubChem CID 7097724) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
PubChem CID7097724
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)C(=O)Nc1ccccn1
InChIInChI=1S/C16H15N3O4/c20-15(16(21)19-14-7-3-4-8-17-14)18-9-11-10-22-12-5-1-2-6-13(12)23-11/h1-8,11H,9-10H2,(H,18,20)(H,17,19,21)/t11-/m0/s1
InChIKeyRMHNYSZKFDGMEA-NSHDSACASA-N
XLogP0.98
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
CID 52897961
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide
CID 51971488
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
CID 108525087
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide (CID 7097724) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide is O=C(NC[C@H]1COc2ccccc2O1)C(=O)Nc1ccccn1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide?
The InChIKey is RMHNYSZKFDGMEA-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O4/c20-15(16(21)19-14-7-3-4-8-17-14)18-9-11-10-22-12-5-1-2-6-13(12)23-11/h1-8,11H,9-10H2,(H,18,20)(H,17,19,21)/t11-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide has a molecular weight of 313.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide is sourced from PubChem (CID 7097724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).