2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile

C17H20N3O2+ — CID 6951887

IUPAC2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile
SMILESCCOc1cc(-c2c(C)c(CC)[nH+]c(N)c2C#N)ccc1O
InChIInChI=1S/C17H19N3O2/c1-4-13-10(3)16(12(9-18)17(19)20-13)11-6-7-14(21)15(8-11)22-5-2/h6-8,21H,4-5H2,1-3H3,(H2,19,20)/p+1
InChIKeyYNDFBHOSDMSBSV-UHFFFAOYSA-O
MW298.37 g/mol
LogP2.60
Rot. Bonds4

About 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile

2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile (PubChem CID 6951887) has the molecular formula C17H20N3O2+ and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile
PubChem CID6951887
Molecular FormulaC17H20N3O2+
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile
SMILESCCOc1cc(-c2c(C)c(CC)[nH+]c(N)c2C#N)ccc1O
InChIInChI=1S/C17H19N3O2/c1-4-13-10(3)16(12(9-18)17(19)20-13)11-6-7-14(21)15(8-11)22-5-2/h6-8,21H,4-5H2,1-3H3,(H2,19,20)/p+1
InChIKeyYNDFBHOSDMSBSV-UHFFFAOYSA-O
XLogP2.60
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
2-amino-6-ethyl-5-methyl-4-naphthalen-1-ylpyridin-1-ium-3-carbonitrile
CID 6952838
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5,6-dimethylpyridine-3-carbonitrile
CID 856296
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 1132555
4-amino-2-ethoxyphenol
CID 12856010
4-(5-amino-1,3,4-oxadiazol-2-yl)-2-ethoxyphenol
CID 137204559
diethyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662922
4-(4-amino-6-methylpyrimidin-2-yl)-2-ethoxyphenol
CID 135978640
6-amino-3-ethoxy-2-methylbenzonitrile
CID 82014812
2-amino-6-ethoxy-4-(4-ethoxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 8615264
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378052

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile (CID 6951887) is 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile is CCOc1cc(-c2c(C)c(CC)[nH+]c(N)c2C#N)ccc1O.
What is the InChIKey of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile?
The InChIKey is YNDFBHOSDMSBSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O2/c1-4-13-10(3)16(12(9-18)17(19)20-13)11-6-7-14(21)15(8-11)22-5-2/h6-8,21H,4-5H2,1-3H3,(H2,19,20)/p+1.
What are the key properties of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile?
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6951887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).