2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C20H23ClN4O — CID 665454

IUPAC2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1
InChIInChI=1S/C20H23ClN4O/c1-14-10-15(2)23-20(18(14)12-22)25-8-6-24(7-9-25)13-16-11-17(21)4-5-19(16)26-3/h4-5,10-11H,6-9,13H2,1-3H3
InChIKeyGYEUGNGUGSIFHW-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 665454) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID665454
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1
InChIInChI=1S/C20H23ClN4O/c1-14-10-15(2)23-20(18(14)12-22)25-8-6-24(7-9-25)13-16-11-17(21)4-5-19(16)26-3/h4-5,10-11H,6-9,13H2,1-3H3
InChIKeyGYEUGNGUGSIFHW-UHFFFAOYSA-N
XLogP3.55
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 665454) is 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1.
What is the InChIKey of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is GYEUGNGUGSIFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-14-10-15(2)23-20(18(14)12-22)25-8-6-24(7-9-25)13-16-11-17(21)4-5-19(16)26-3/h4-5,10-11H,6-9,13H2,1-3H3.
What are the key properties of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 370.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 665454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).