2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile

C21H18N3O2+ — CID 7378390

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
SMILESCCc1c(-c2ccccc2)[nH+]c(N)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O2/c1-2-15-19(14-8-9-17-18(10-14)26-12-25-17)16(11-22)21(23)24-20(15)13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,23,24)/p+1
InChIKeyFBCNNWDZEGCDCT-UHFFFAOYSA-O
MW344.39 g/mol
LogP3.58
Rot. Bonds3

About 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile (PubChem CID 7378390) has the molecular formula C21H18N3O2+ and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
PubChem CID7378390
Molecular FormulaC21H18N3O2+
Molecular Weight344.39 g/mol
Exact Mass344.14
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
SMILESCCc1c(-c2ccccc2)[nH+]c(N)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O2/c1-2-15-19(14-8-9-17-18(10-14)26-12-25-17)16(11-22)21(23)24-20(15)13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,23,24)/p+1
InChIKeyFBCNNWDZEGCDCT-UHFFFAOYSA-O
XLogP3.58
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378389
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
CID 6951851
2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile
CID 6925430
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
CID 6967196
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
CID 12968630
2-amino-4-(4-cyanophenyl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 3402109
7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 20786963
4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58670234
4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
CID 10201616
2-amino-5-ethyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 856266

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile (CID 7378390) is 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile is CCc1c(-c2ccccc2)[nH+]c(N)c(C#N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile?
The InChIKey is FBCNNWDZEGCDCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3O2/c1-2-15-19(14-8-9-17-18(10-14)26-12-25-17)16(11-22)21(23)24-20(15)13-6-4-3-5-7-13/h3-10H,2,12H2,1H3,(H2,23,24)/p+1.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile has a molecular weight of 344.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7378390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).