1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine

C25H34FN3O2 — CID 23723657

IUPAC1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine
SMILESCCOc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC
InChIInChI=1S/C25H34FN3O2/c1-3-31-25-17-20(6-11-24(25)30-2)18-27-12-4-5-23(19-27)29-15-13-28(14-16-29)22-9-7-21(26)8-10-22/h6-11,17,23H,3-5,12-16,18-19H2,1-2H3
InChIKeyJKLKPJRVNABPGT-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.02
Rot. Bonds7

About 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine

1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine (PubChem CID 23723657) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine
PubChem CID23723657
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine
SMILESCCOc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC
InChIInChI=1S/C25H34FN3O2/c1-3-31-25-17-20(6-11-24(25)30-2)18-27-12-4-5-23(19-27)29-15-13-28(14-16-29)22-9-7-21(26)8-10-22/h6-11,17,23H,3-5,12-16,18-19H2,1-2H3
InChIKeyJKLKPJRVNABPGT-UHFFFAOYSA-N
XLogP4.02
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine (CID 23723657) is 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine is CCOc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC.
What is the InChIKey of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine?
The InChIKey is JKLKPJRVNABPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-3-31-25-17-20(6-11-24(25)30-2)18-27-12-4-5-23(19-27)29-15-13-28(14-16-29)22-9-7-21(26)8-10-22/h6-11,17,23H,3-5,12-16,18-19H2,1-2H3.
What are the key properties of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine?
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine has a molecular weight of 427.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 23723657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).