2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile

C20H22ClN3O2 — CID 133337445

IUPAC2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
SMILESCOc1cc(NC2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc(OC)c1
InChIInChI=1S/C20H22ClN3O2/c1-25-18-9-16(10-19(12-18)26-2)23-15-5-7-24(8-6-15)17-4-3-14(13-22)20(21)11-17/h3-4,9-12,15,23H,5-8H2,1-2H3
InChIKeyUZDHVKOFTAMKHQ-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.31
Rot. Bonds5

About 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile

2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile (PubChem CID 133337445) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
PubChem CID133337445
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
SMILESCOc1cc(NC2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc(OC)c1
InChIInChI=1S/C20H22ClN3O2/c1-25-18-9-16(10-19(12-18)26-2)23-15-5-7-24(8-6-15)17-4-3-14(13-22)20(21)11-17/h3-4,9-12,15,23H,5-8H2,1-2H3
InChIKeyUZDHVKOFTAMKHQ-UHFFFAOYSA-N
XLogP4.31
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,5-dimethoxyanilino)piperidin-1-yl]thiophene-2-carbonitrile
CID 167963148
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133348150
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
CID 79737068
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
CID 143882054
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 171997060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile (CID 133337445) is 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile is COc1cc(NC2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc(OC)c1.
What is the InChIKey of 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile?
The InChIKey is UZDHVKOFTAMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-25-18-9-16(10-19(12-18)26-2)23-15-5-7-24(8-6-15)17-4-3-14(13-22)20(21)11-17/h3-4,9-12,15,23H,5-8H2,1-2H3.
What are the key properties of 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile?
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile has a molecular weight of 371.87 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133337445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).