2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile

C19H22N4O2 — CID 71851976

IUPAC2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(NC2CCCN(c3ncccc3C#N)C2)cc(OC)c1
InChIInChI=1S/C19H22N4O2/c1-24-17-9-16(10-18(11-17)25-2)22-15-6-4-8-23(13-15)19-14(12-20)5-3-7-21-19/h3,5,7,9-11,15,22H,4,6,8,13H2,1-2H3
InChIKeyZKISDQFBECFUBJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.05
Rot. Bonds5

About 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile

2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 71851976) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID71851976
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(NC2CCCN(c3ncccc3C#N)C2)cc(OC)c1
InChIInChI=1S/C19H22N4O2/c1-24-17-9-16(10-18(11-17)25-2)22-15-6-4-8-23(13-15)19-14(12-20)5-3-7-21-19/h3,5,7,9-11,15,22H,4,6,8,13H2,1-2H3
InChIKeyZKISDQFBECFUBJ-UHFFFAOYSA-N
XLogP3.05
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Disubstituted Pyrimidine 2h
CID 5329421
Pyrazine-Pyridine Biheteroaryl 15
CID 5330360
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
5-[8-(3,5-Dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
CID 5271336
3-{6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}benzonitrile
CID 11624721
6-(pyridin-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 24879140
[4-(6-Piperazin-1-yl-pyridin-3-yl)-pyrimidin-2-yl]-(3,4,5-trimethoxy-phenyl)-amine
CID 9888491
Nat2-IN-1
CID 11515868
(S)-4-(6-(3-methylpiperazin-1-yl)pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 15550320
2-(3-Methylbut-2-enoxy)-4-(2-pyridylamino)benzonitrile
CID 15956117
{4-[6-(3-Methyl-piperazin-1-yl)-pyridin-3-yl]-pyrimidin-2-yl}-(3,4,5-trimethoxy-phenyl)-amine
CID 18545605

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile (CID 71851976) is 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile is COc1cc(NC2CCCN(c3ncccc3C#N)C2)cc(OC)c1.
What is the InChIKey of 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZKISDQFBECFUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-24-17-9-16(10-18(11-17)25-2)22-15-6-4-8-23(13-15)19-14(12-20)5-3-7-21-19/h3,5,7,9-11,15,22H,4,6,8,13H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile?
2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 338.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71851976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).