6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide

C20H27FN3O3+ — CID 153180788

IUPAC6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide
SMILESCOc1cc(CNCCC(C)(C)C)cc(F)c1Oc1ccc(C(N)=O)c[nH+]1
InChIInChI=1S/C20H26FN3O3/c1-20(2,3)7-8-23-11-13-9-15(21)18(16(10-13)26-4)27-17-6-5-14(12-24-17)19(22)25/h5-6,9-10,12,23H,7-8,11H2,1-4H3,(H2,22,25)/p+1
InChIKeyWGCYEUMXKPHFPH-UHFFFAOYSA-O
MW376.45 g/mol
LogP3.07
Rot. Bonds8

About 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide

6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide (PubChem CID 153180788) has the molecular formula C20H27FN3O3+ and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide
PubChem CID153180788
Molecular FormulaC20H27FN3O3+
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide
SMILESCOc1cc(CNCCC(C)(C)C)cc(F)c1Oc1ccc(C(N)=O)c[nH+]1
InChIInChI=1S/C20H26FN3O3/c1-20(2,3)7-8-23-11-13-9-15(21)18(16(10-13)26-4)27-17-6-5-14(12-24-17)19(22)25/h5-6,9-10,12,23H,7-8,11H2,1-4H3,(H2,22,25)/p+1
InChIKeyWGCYEUMXKPHFPH-UHFFFAOYSA-O
XLogP3.07
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
CID 87560923
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 43380800
N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine
CID 89054552
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide
CID 11772899
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 119113161
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide?
The IUPAC name of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide (CID 153180788) is 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide is COc1cc(CNCCC(C)(C)C)cc(F)c1Oc1ccc(C(N)=O)c[nH+]1.
What is the InChIKey of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide?
The InChIKey is WGCYEUMXKPHFPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26FN3O3/c1-20(2,3)7-8-23-11-13-9-15(21)18(16(10-13)26-4)27-17-6-5-14(12-24-17)19(22)25/h5-6,9-10,12,23H,7-8,11H2,1-4H3,(H2,22,25)/p+1.
What are the key properties of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide?
6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide has a molecular weight of 376.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 153180788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).