[4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C20H30FN3O3 — CID 51001211

IUPAC[4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCOCCNC(CN1CCN(C(=O)C2CCCO2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H30FN3O3/c1-26-14-8-22-18(16-4-6-17(21)7-5-16)15-23-9-11-24(12-10-23)20(25)19-3-2-13-27-19/h4-7,18-19,22H,2-3,8-15H2,1H3
InChIKeyWCGDNSMIQRLAMZ-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.43
Rot. Bonds8

About [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 51001211) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID51001211
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Name[4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCOCCNC(CN1CCN(C(=O)C2CCCO2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H30FN3O3/c1-26-14-8-22-18(16-4-6-17(21)7-5-16)15-23-9-11-24(12-10-23)20(25)19-3-2-13-27-19/h4-7,18-19,22H,2-3,8-15H2,1H3
InChIKeyWCGDNSMIQRLAMZ-UHFFFAOYSA-N
XLogP1.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 51001211) is [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is COCCNC(CN1CCN(C(=O)C2CCCO2)CC1)c1ccc(F)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is WCGDNSMIQRLAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-26-14-8-22-18(16-4-6-17(21)7-5-16)15-23-9-11-24(12-10-23)20(25)19-3-2-13-27-19/h4-7,18-19,22H,2-3,8-15H2,1H3.
What are the key properties of [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 379.48 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 51001211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).