4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride

C25H35Cl2N3O2 — CID 18002904

IUPAC4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride
SMILESCC(C)Oc1ccc(NCCC2(O)CCN(CCc3ccc(C#N)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C25H33N3O2.2ClH/c1-20(2)30-24-9-7-23(8-10-24)27-15-12-25(29)13-17-28(18-14-25)16-11-21-3-5-22(19-26)6-4-21;;/h3-10,20,27,29H,11-18H2,1-2H3;2*1H
InChIKeyPULFUPPKBVYDPK-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.06
Rot. Bonds9

About 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride

4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride (PubChem CID 18002904) has the molecular formula C25H35Cl2N3O2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride
PubChem CID18002904
Molecular FormulaC25H35Cl2N3O2
Molecular Weight480.48 g/mol
Exact Mass479.21
IUPAC Name4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride
SMILESCC(C)Oc1ccc(NCCC2(O)CCN(CCc3ccc(C#N)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C25H33N3O2.2ClH/c1-20(2)30-24-9-7-23(8-10-24)27-15-12-25(29)13-17-28(18-14-25)16-11-21-3-5-22(19-26)6-4-21;;/h3-10,20,27,29H,11-18H2,1-2H3;2*1H
InChIKeyPULFUPPKBVYDPK-UHFFFAOYSA-N
XLogP5.06
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 21300628
1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 15550327
4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride
CID 67369514
1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 18002847
methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
CID 18002836
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol
CID 12988837
1-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine
CID 82255560
4-[(4-propan-2-yloxyanilino)methyl]piperidin-4-ol
CID 95470994
1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 21300652
1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 18002884
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride
CID 21300860
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 12986481

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride (CID 18002904) is 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride is CC(C)Oc1ccc(NCCC2(O)CCN(CCc3ccc(C#N)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride?
The InChIKey is PULFUPPKBVYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.2ClH/c1-20(2)30-24-9-7-23(8-10-24)27-15-12-25(29)13-17-28(18-14-25)16-11-21-3-5-22(19-26)6-4-21;;/h3-10,20,27,29H,11-18H2,1-2H3;2*1H.
What are the key properties of 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride?
4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride has a molecular weight of 480.48 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 18002904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).