2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide

C22H22N3O3+ — CID 8863615

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)C[n+]1ccc(N(C)C)cc1)oc1ccccc12
InChIInChI=1S/C22H21N3O3/c1-24(2)15-8-10-25(11-9-15)14-22(26)23-18-13-20-17(12-21(18)27-3)16-6-4-5-7-19(16)28-20/h4-13H,14H2,1-3H3/p+1
InChIKeyPKGJOGJUSYVFNC-UHFFFAOYSA-O
MW376.44 g/mol
LogP3.59
Rot. Bonds5

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 8863615) has the molecular formula C22H22N3O3+ and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide
PubChem CID8863615
Molecular FormulaC22H22N3O3+
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)C[n+]1ccc(N(C)C)cc1)oc1ccccc12
InChIInChI=1S/C22H21N3O3/c1-24(2)15-8-10-25(11-9-15)14-22(26)23-18-13-20-17(12-21(18)27-3)16-6-4-5-7-19(16)28-20/h4-13H,14H2,1-3H3/p+1
InChIKeyPKGJOGJUSYVFNC-UHFFFAOYSA-O
XLogP3.59
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpyridin-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2489195
2-[[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826575
furan-2-ylmethyl-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methylazanium
CID 9334151
[2-(tert-butylamino)-2-oxoethyl]-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methylazanium
CID 8766963
N-(2-methoxydibenzofuran-3-yl)-3,3-diphenylpropanamide
CID 2935191
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2698922
2-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2401504
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 41152870
3-[[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120326
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 1254177
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833842

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 8863615) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)C[n+]1ccc(N(C)C)cc1)oc1ccccc12.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The InChIKey is PKGJOGJUSYVFNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)15-8-10-25(11-9-15)14-22(26)23-18-13-20-17(12-21(18)27-3)16-6-4-5-7-19(16)28-20/h4-13H,14H2,1-3H3/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 376.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 8863615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).