(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide

C26H29N2O3+ — CID 8877982

IUPAC(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
SMILESCCC(CC)c1cc[n+]([C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIInChI=1S/C26H28N2O3/c1-5-18(6-2)19-11-13-28(14-12-19)17(3)26(29)27-22-16-24-21(15-25(22)30-4)20-9-7-8-10-23(20)31-24/h7-18H,5-6H2,1-4H3/p+1/t17-/m1/s1
InChIKeyRQBTZKUNILUWAF-QGZVFWFLSA-O
MW417.53 g/mol
LogP5.99
Rot. Bonds7

About (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide

(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide (PubChem CID 8877982) has the molecular formula C26H29N2O3+ and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
PubChem CID8877982
Molecular FormulaC26H29N2O3+
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
SMILESCCC(CC)c1cc[n+]([C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIInChI=1S/C26H28N2O3/c1-5-18(6-2)19-11-13-28(14-12-19)17(3)26(29)27-22-16-24-21(15-25(22)30-4)20-9-7-8-10-23(20)31-24/h7-18H,5-6H2,1-4H3/p+1/t17-/m1/s1
InChIKeyRQBTZKUNILUWAF-QGZVFWFLSA-O
XLogP5.99
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.99
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-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
(2S)-2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2317955
2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4780757
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
(2R)-2-[2-(hydroxymethyl)anilino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2421462
N-(2-methoxydibenzofuran-3-yl)-3,3-diphenylpropanamide
CID 2935191
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(thiophen-2-ylmethylamino)propanamide
CID 2415110
2-(3-ethylphenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 22831051
(2R)-2-(carbamoylamino)-N-(2-methoxydibenzofuran-3-yl)-3-methylbutanamide
CID 40799365
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821695
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821691
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818565

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide (CID 8877982) is (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide is CCC(CC)c1cc[n+]([C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1.
What is the InChIKey of (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The InChIKey is RQBTZKUNILUWAF-QGZVFWFLSA-O. The full InChI is InChI=1S/C26H28N2O3/c1-5-18(6-2)19-11-13-28(14-12-19)17(3)26(29)27-22-16-24-21(15-25(22)30-4)20-9-7-8-10-23(20)31-24/h7-18H,5-6H2,1-4H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8877982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).