2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C20H23ClN4O — CID 1250340

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H23ClN4O/c1-15-13-16(2)23-20(19(15)14-22)25-9-7-24(8-10-25)11-12-26-18-5-3-17(21)4-6-18/h3-6,13H,7-12H2,1-2H3
InChIKeyZUVIQGVPQYCQRJ-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1250340) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1250340
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H23ClN4O/c1-15-13-16(2)23-20(19(15)14-22)25-9-7-24(8-10-25)11-12-26-18-5-3-17(21)4-6-18/h3-6,13H,7-12H2,1-2H3
InChIKeyZUVIQGVPQYCQRJ-UHFFFAOYSA-N
XLogP3.42
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 1250340) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ZUVIQGVPQYCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-15-13-16(2)23-20(19(15)14-22)25-9-7-24(8-10-25)11-12-26-18-5-3-17(21)4-6-18/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 370.88 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1250340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).