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

C17H20ClN3O — CID 56702359

IUPAC3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2ccc(CN3CCCC3)cc2Cl)n1
InChIInChI=1S/C17H20ClN3O/c1-12-10-19-13(2)17(20-12)22-16-6-5-14(9-15(16)18)11-21-7-3-4-8-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKeyNVKISOYDQMNXOZ-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.13
Rot. Bonds4

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

3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine (PubChem CID 56702359) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
PubChem CID56702359
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2ccc(CN3CCCC3)cc2Cl)n1
InChIInChI=1S/C17H20ClN3O/c1-12-10-19-13(2)17(20-12)22-16-6-5-14(9-15(16)18)11-21-7-3-4-8-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKeyNVKISOYDQMNXOZ-UHFFFAOYSA-N
XLogP4.13
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The IUPAC name of 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine (CID 56702359) is 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine.
What is the SMILES notation for 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The canonical SMILES for 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine is Cc1cnc(C)c(Oc2ccc(CN3CCCC3)cc2Cl)n1.
What is the InChIKey of 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The InChIKey is NVKISOYDQMNXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12-10-19-13(2)17(20-12)22-16-6-5-14(9-15(16)18)11-21-7-3-4-8-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine has a molecular weight of 317.82 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine is sourced from PubChem (CID 56702359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).