N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide

C17H19N2O3+ — CID 4553179

IUPACN-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1cc2c(cc1NC(=O)C[n+]1ccccc1)OC(C)C2
InChIInChI=1S/C17H18N2O3/c1-12-8-13-9-16(21-2)14(10-15(13)22-12)18-17(20)11-19-6-4-3-5-7-19/h3-7,9-10,12H,8,11H2,1-2H3/p+1
InChIKeyJAJIZTUSDLFLQP-UHFFFAOYSA-O
MW299.35 g/mol
LogP1.94
Rot. Bonds4

About N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide

N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide (PubChem CID 4553179) has the molecular formula C17H19N2O3+ and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide
PubChem CID4553179
Molecular FormulaC17H19N2O3+
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC NameN-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1cc2c(cc1NC(=O)C[n+]1ccccc1)OC(C)C2
InChIInChI=1S/C17H18N2O3/c1-12-8-13-9-16(21-2)14(10-15(13)22-12)18-17(20)11-19-6-4-3-5-7-19/h3-7,9-10,12H,8,11H2,1-2H3/p+1
InChIKeyJAJIZTUSDLFLQP-UHFFFAOYSA-O
XLogP1.94
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-morpholin-4-ium-4-ylacetamide
CID 3576034
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
5-chloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)pentanamide
CID 43347022
3-(2-aminophenyl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide;hydrochloride
CID 120608429
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methoxybenzamide
CID 17417438
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid
CID 122075038
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119948541
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
N-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55462433

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide (CID 4553179) is N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide is COc1cc2c(cc1NC(=O)C[n+]1ccccc1)OC(C)C2.
What is the InChIKey of N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is JAJIZTUSDLFLQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N2O3/c1-12-8-13-9-16(21-2)14(10-15(13)22-12)18-17(20)11-19-6-4-3-5-7-19/h3-7,9-10,12H,8,11H2,1-2H3/p+1.
What are the key properties of N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide?
N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 299.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 4553179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).