4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

C22H21N3O4 — CID 24860129

IUPAC4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H21N3O4/c1-26-18-7-5-14(9-20(18)28-3)17-13-24-12-15(11-23)22(17)25-16-6-8-19(27-2)21(10-16)29-4/h5-10,12-13H,1-4H3,(H,24,25)
InChIKeyVTQQINTUHGYFSB-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.40
Rot. Bonds7

About 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 24860129) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
PubChem CID24860129
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H21N3O4/c1-26-18-7-5-14(9-20(18)28-3)17-13-24-12-15(11-23)22(17)25-16-6-8-19(27-2)21(10-16)29-4/h5-10,12-13H,1-4H3,(H,24,25)
InChIKeyVTQQINTUHGYFSB-UHFFFAOYSA-N
XLogP4.40
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (CID 24860129) is 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is COc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is VTQQINTUHGYFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-26-18-7-5-14(9-20(18)28-3)17-13-24-12-15(11-23)22(17)25-16-6-8-19(27-2)21(10-16)29-4/h5-10,12-13H,1-4H3,(H,24,25).
What are the key properties of 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 24860129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).