1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile

C18H21N3O — CID 82146896

IUPAC1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
SMILESCCC(N)Cn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O
InChIInChI=1S/C18H21N3O/c1-4-16(20)11-21-17(8-7-15(10-19)18(21)22)14-6-5-12(2)13(3)9-14/h5-9,16H,4,11,20H2,1-3H3
InChIKeyKIJFKUJRMYKEFN-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.74
Rot. Bonds4

About 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile

1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile (PubChem CID 82146896) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
PubChem CID82146896
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
SMILESCCC(N)Cn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O
InChIInChI=1S/C18H21N3O/c1-4-16(20)11-21-17(8-7-15(10-19)18(21)22)14-6-5-12(2)13(3)9-14/h5-9,16H,4,11,20H2,1-3H3
InChIKeyKIJFKUJRMYKEFN-UHFFFAOYSA-N
XLogP2.74
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopropyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82146491
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carbonitrile
CID 82099092
6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 82099080
1-ethyl-6-(4-methoxy-3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82517340
1-[2-(dimethylamino)ethyl]-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82099097
6-(4-methylphenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099063
6-(4-chlorophenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099160
6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099327
2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
CID 82520075
6-(4-fluorophenyl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 82099180
1-(2-aminoethyl)-6-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82146449
1-ethyl-2-oxo-6-(3-propoxyphenyl)pyridine-3-carbonitrile
CID 82518218

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile (CID 82146896) is 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile is CCC(N)Cn1c(-c2ccc(C)c(C)c2)ccc(C#N)c1=O.
What is the InChIKey of 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is KIJFKUJRMYKEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-4-16(20)11-21-17(8-7-15(10-19)18(21)22)14-6-5-12(2)13(3)9-14/h5-9,16H,4,11,20H2,1-3H3.
What are the key properties of 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile?
1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 82146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).