3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

C17H19Cl2N3O — CID 56701334

IUPAC3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2ccc(Cl)c(CN3CCCC3)c2Cl)n1
InChIInChI=1S/C17H19Cl2N3O/c1-11-9-20-12(2)17(21-11)23-15-6-5-14(18)13(16(15)19)10-22-7-3-4-8-22/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyKWXKJPPOMCJGNM-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.79
Rot. Bonds4

About 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine (PubChem CID 56701334) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
PubChem CID56701334
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.27 g/mol
Exact Mass351.09
IUPAC Name3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2ccc(Cl)c(CN3CCCC3)c2Cl)n1
InChIInChI=1S/C17H19Cl2N3O/c1-11-9-20-12(2)17(21-11)23-15-6-5-14(18)13(16(15)19)10-22-7-3-4-8-22/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyKWXKJPPOMCJGNM-UHFFFAOYSA-N
XLogP4.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The IUPAC name of 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine (CID 56701334) is 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine.
What is the SMILES notation for 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The canonical SMILES for 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine is Cc1cnc(C)c(Oc2ccc(Cl)c(CN3CCCC3)c2Cl)n1.
What is the InChIKey of 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The InChIKey is KWXKJPPOMCJGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O/c1-11-9-20-12(2)17(21-11)23-15-6-5-14(18)13(16(15)19)10-22-7-3-4-8-22/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine has a molecular weight of 352.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine is sourced from PubChem (CID 56701334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).