1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol

C25H35FN2O2 — CID 15550327

IUPAC1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H35FN2O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-4-6-22(26)7-5-21/h4-11,20,29H,12-19H2,1-3H3
InChIKeyMWECTLLVSFYCFW-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.51
Rot. Bonds9

About 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol

1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (PubChem CID 15550327) has the molecular formula C25H35FN2O2 and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
PubChem CID15550327
Molecular FormulaC25H35FN2O2
Molecular Weight414.57 g/mol
Exact Mass414.27
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H35FN2O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-4-6-22(26)7-5-21/h4-11,20,29H,12-19H2,1-3H3
InChIKeyMWECTLLVSFYCFW-UHFFFAOYSA-N
XLogP4.51
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 13333
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CID 58157954
3-(4-Ethoxyanilino)-1-(4-fluorophenyl)-1-propanol
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1-(2-((3-Fluorophenoxy)methyl)phenyl)piperazine
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1-(2-Fluorophenyl)-4-[4-(3-fluoropropoxy)benzyl]piperazine
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1-p-Tolyloxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260296
Cambridge id 5268729
CID 785703
1-(2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-piperazine
CID 9863333
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CID 10200614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (CID 15550327) is 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The InChIKey is MWECTLLVSFYCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-4-6-22(26)7-5-21/h4-11,20,29H,12-19H2,1-3H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol has a molecular weight of 414.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is sourced from PubChem (CID 15550327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).