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

C24H30FN3O2 — CID 51000743

IUPAC[4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CC(NCc2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FN3O2/c25-21-10-8-20(9-11-21)22(26-17-19-5-2-1-3-6-19)18-27-12-14-28(15-13-27)24(29)23-7-4-16-30-23/h1-3,5-6,8-11,22-23,26H,4,7,12-18H2
InChIKeyYGAVYVPHWNYWGB-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.98
Rot. Bonds7

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

[4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 51000743) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID51000743
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name[4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CC(NCc2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FN3O2/c25-21-10-8-20(9-11-21)22(26-17-19-5-2-1-3-6-19)18-27-12-14-28(15-13-27)24(29)23-7-4-16-30-23/h1-3,5-6,8-11,22-23,26H,4,7,12-18H2
InChIKeyYGAVYVPHWNYWGB-UHFFFAOYSA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 51000743) is [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(CC(NCc2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is YGAVYVPHWNYWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c25-21-10-8-20(9-11-21)22(26-17-19-5-2-1-3-6-19)18-27-12-14-28(15-13-27)24(29)23-7-4-16-30-23/h1-3,5-6,8-11,22-23,26H,4,7,12-18H2.
What are the key properties of [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 411.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 51000743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).