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

C25H35BrN2O2 — CID 18002847

IUPAC1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C25H35BrN2O2/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
InChIKeyFZWJNQVDQXGMSF-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.13
Rot. Bonds9

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

1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (PubChem CID 18002847) has the molecular formula C25H35BrN2O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
PubChem CID18002847
Molecular FormulaC25H35BrN2O2
Molecular Weight475.47 g/mol
Exact Mass474.19
IUPAC Name1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C25H35BrN2O2/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
InChIKeyFZWJNQVDQXGMSF-UHFFFAOYSA-N
XLogP5.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.13
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-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (CID 18002847) is 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
The InChIKey is FZWJNQVDQXGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O2/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-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?
1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol has a molecular weight of 475.47 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is sourced from PubChem (CID 18002847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).