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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Related Compounds

6-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
CID 56711042
2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
CID 56710055
4-chloro-2-methyl-6-(pyrrolidin-1-ylmethyl)quinoline
CID 174283442
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566
[3-(3,6-dimethylpyrazin-2-yl)oxy-4-methylphenyl]methanamine
CID 107657466
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 77091713
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]oxy-2,5-dimethylpyrazine
CID 163351279
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
CID 56722322
1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
CID 144804078
3-chloro-5-(piperidin-1-ylmethyl)-2-propan-2-ylpyridine
CID 170589062

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).