1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

C25H37BrCl2N2O2 — CID 18002900

IUPAC1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccccc3Br)CC2)cc1.Cl.Cl
InChIInChI=1S/C25H35BrN2O2.2ClH/c1-20(2)30-23-10-8-22(9-11-23)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-6-4-5-7-24(21)26;;/h4-11,20,29H,12-19H2,1-3H3;2*1H
InChIKeyFGYPTPFNFDQQRF-UHFFFAOYSA-N
MW548.39 g/mol
LogP5.98
Rot. Bonds9

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

1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 18002900) has the molecular formula C25H37BrCl2N2O2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
PubChem CID18002900
Molecular FormulaC25H37BrCl2N2O2
Molecular Weight548.39 g/mol
Exact Mass546.14
IUPAC Name1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccccc3Br)CC2)cc1.Cl.Cl
InChIInChI=1S/C25H35BrN2O2.2ClH/c1-20(2)30-23-10-8-22(9-11-23)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-6-4-5-7-24(21)26;;/h4-11,20,29H,12-19H2,1-3H3;2*1H
InChIKeyFGYPTPFNFDQQRF-UHFFFAOYSA-N
XLogP5.98
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 55.98
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (CID 18002900) is 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccccc3Br)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?
The InChIKey is FGYPTPFNFDQQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O2.2ClH/c1-20(2)30-23-10-8-22(9-11-23)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-6-4-5-7-24(21)26;;/h4-11,20,29H,12-19H2,1-3H3;2*1H.
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?
1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 548.39 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 18002900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).