N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide

C16H16N2O4 — CID 99630158

IUPACN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
SMILESO=C(COc1cccc[n+]1[O-])NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C16H16N2O4/c19-15(11-21-16-7-3-4-8-18(16)20)17-10-13-9-12-5-1-2-6-14(12)22-13/h1-8,13H,9-11H2,(H,17,19)/t13-/m0/s1
InChIKeyHQEFZJHWJNRJDF-ZDUSSCGKSA-N
MW300.31 g/mol
LogP0.82
Rot. Bonds5

About N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide (PubChem CID 99630158) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
PubChem CID99630158
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
SMILESO=C(COc1cccc[n+]1[O-])NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C16H16N2O4/c19-15(11-21-16-7-3-4-8-18(16)20)17-10-13-9-12-5-1-2-6-14(12)22-13/h1-8,13H,9-11H2,(H,17,19)/t13-/m0/s1
InChIKeyHQEFZJHWJNRJDF-ZDUSSCGKSA-N
XLogP0.82
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
3-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethoxy]benzamide
CID 94648224
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-hydroxypentanamide
CID 79210222
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanamide
CID 82012136
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(prop-2-enylamino)acetamide
CID 79279793
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924277
2-phenoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 92761558
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55621096

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide (CID 99630158) is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide.
What is the SMILES notation for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The canonical SMILES for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide is O=C(COc1cccc[n+]1[O-])NC[C@@H]1Cc2ccccc2O1.
What is the InChIKey of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The InChIKey is HQEFZJHWJNRJDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-15(11-21-16-7-3-4-8-18(16)20)17-10-13-9-12-5-1-2-6-14(12)22-13/h1-8,13H,9-11H2,(H,17,19)/t13-/m0/s1.
What are the key properties of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide has a molecular weight of 300.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide is sourced from PubChem (CID 99630158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).