[1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

C21H26FN3O3 — CID 67280881

IUPAC[1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H26FN3O3/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-20(28-21(23)26)16-2-4-17(22)5-3-16/h2-9,20H,10-15H2,1H3,(H2,23,26)
InChIKeyTXOBTNWPMYRKAE-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.18
Rot. Bonds7

About [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

[1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (PubChem CID 67280881) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
PubChem CID67280881
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H26FN3O3/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-20(28-21(23)26)16-2-4-17(22)5-3-16/h2-9,20H,10-15H2,1H3,(H2,23,26)
InChIKeyTXOBTNWPMYRKAE-UHFFFAOYSA-N
XLogP3.18
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The IUPAC name of [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (CID 67280881) is [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The canonical SMILES for [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is COc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The InChIKey is TXOBTNWPMYRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-20(28-21(23)26)16-2-4-17(22)5-3-16/h2-9,20H,10-15H2,1H3,(H2,23,26).
What are the key properties of [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
[1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate has a molecular weight of 387.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is sourced from PubChem (CID 67280881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).