[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

C17H24ClN3O2 — CID 119839347

IUPAC[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O2/c18-14-4-1-2-6-16(14)23-13-12-20-8-10-21(11-9-20)17(22)15-5-3-7-19-15/h1-2,4,6,15,19H,3,5,7-13H2
InChIKeyBLOYNDZMBFTPDA-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.62
Rot. Bonds5

About [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 119839347) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID119839347
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O2/c18-14-4-1-2-6-16(14)23-13-12-20-8-10-21(11-9-20)17(22)15-5-3-7-19-15/h1-2,4,6,15,19H,3,5,7-13H2
InChIKeyBLOYNDZMBFTPDA-UHFFFAOYSA-N
XLogP1.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 119839347) is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CCN(CCOc2ccccc2Cl)CC1.
What is the InChIKey of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is BLOYNDZMBFTPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c18-14-4-1-2-6-16(14)23-13-12-20-8-10-21(11-9-20)17(22)15-5-3-7-19-15/h1-2,4,6,15,19H,3,5,7-13H2.
What are the key properties of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 337.85 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119839347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).