1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine

C27H31FN2O — CID 20680448

IUPAC1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine
SMILESCCN1CCN(c2cc(-c3ccccc3)c(OC)c(C(F)Cc3ccccc3)c2)CC1
InChIInChI=1S/C27H31FN2O/c1-3-29-14-16-30(17-15-29)23-19-24(22-12-8-5-9-13-22)27(31-2)25(20-23)26(28)18-21-10-6-4-7-11-21/h4-13,19-20,26H,3,14-18H2,1-2H3
InChIKeyFDQDVXWBZFFEQF-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.76
Rot. Bonds7

About 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine

1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine (PubChem CID 20680448) has the molecular formula C27H31FN2O and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine
PubChem CID20680448
Molecular FormulaC27H31FN2O
Molecular Weight418.56 g/mol
Exact Mass418.24
IUPAC Name1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine
SMILESCCN1CCN(c2cc(-c3ccccc3)c(OC)c(C(F)Cc3ccccc3)c2)CC1
InChIInChI=1S/C27H31FN2O/c1-3-29-14-16-30(17-15-29)23-19-24(22-12-8-5-9-13-22)27(31-2)25(20-23)26(28)18-21-10-6-4-7-11-21/h4-13,19-20,26H,3,14-18H2,1-2H3
InChIKeyFDQDVXWBZFFEQF-UHFFFAOYSA-N
XLogP5.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10361439
(5-Dimethylamino-2-methoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 22879211
1-[3-(5-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10025712
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazino]propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 10342773
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10406366
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-phenylpiperazine
CID 10247330
1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10388096
1-[3-(6-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10473986
1-[2-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-ethyl]-4-phenyl-piperazine
CID 10569886
1-[2-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-ethyl]-4-phenyl-piperazine
CID 10617865
1-[2-(7-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-ethyl]-4-phenyl-piperazine
CID 10617866
1-[2-(7-Methoxy-3,4-dihydro-naphthalen-2-yl)-ethyl]-4-phenyl-piperazine
CID 10665424

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine?
The IUPAC name of 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine (CID 20680448) is 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine?
The canonical SMILES for 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine is CCN1CCN(c2cc(-c3ccccc3)c(OC)c(C(F)Cc3ccccc3)c2)CC1.
What is the InChIKey of 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine?
The InChIKey is FDQDVXWBZFFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O/c1-3-29-14-16-30(17-15-29)23-19-24(22-12-8-5-9-13-22)27(31-2)25(20-23)26(28)18-21-10-6-4-7-11-21/h4-13,19-20,26H,3,14-18H2,1-2H3.
What are the key properties of 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine?
1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine has a molecular weight of 418.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(1-fluoro-2-phenylethyl)-4-methoxy-5-phenylphenyl]piperazine is sourced from PubChem (CID 20680448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).