4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol

C22H27BrN2O — CID 30981687

IUPAC4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol
SMILESCN(C)c1ccc(/C=C/CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2O/c1-24(2)21-11-5-18(6-12-21)4-3-15-25-16-13-22(26,14-17-25)19-7-9-20(23)10-8-19/h3-12,26H,13-17H2,1-2H3/b4-3+
InChIKeyXSQQMGSQMVQGIX-ONEGZZNKSA-N
MW415.38 g/mol
LogP4.51
Rot. Bonds5

About 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol

4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol (PubChem CID 30981687) has the molecular formula C22H27BrN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol
PubChem CID30981687
Molecular FormulaC22H27BrN2O
Molecular Weight415.38 g/mol
Exact Mass414.13
IUPAC Name4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol
SMILESCN(C)c1ccc(/C=C/CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2O/c1-24(2)21-11-5-18(6-12-21)4-3-15-25-16-13-22(26,14-17-25)19-7-9-20(23)10-8-19/h3-12,26H,13-17H2,1-2H3/b4-3+
InChIKeyXSQQMGSQMVQGIX-ONEGZZNKSA-N
XLogP4.51
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-3-morpholin-4-ylprop-1-enyl]aniline
CID 30981297
N,N-dimethyl-4-[(E)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-1-enyl]aniline
CID 30981978
2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-N-methylacetamide
CID 91178141
4-[3-(3,5-dimethylpiperidin-1-yl)prop-1-enyl]-N,N-dimethylaniline
CID 2845639
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
CID 782562
N-[[8-[3-[4-(dimethylamino)phenyl]prop-2-enyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 75099032
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
4-[(E)-3-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]prop-1-enyl]-N,N-dimethylaniline
CID 44587383
[4-[(dimethylamino)methyl]-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methanol
CID 77079576
4-(4-bromophenyl)-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
CID 23935984
4-(dimethylamino)-N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]benzamide
CID 46965112

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol?
The IUPAC name of 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol (CID 30981687) is 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol?
The canonical SMILES for 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol is CN(C)c1ccc(/C=C/CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol?
The InChIKey is XSQQMGSQMVQGIX-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H27BrN2O/c1-24(2)21-11-5-18(6-12-21)4-3-15-25-16-13-22(26,14-17-25)19-7-9-20(23)10-8-19/h3-12,26H,13-17H2,1-2H3/b4-3+.
What are the key properties of 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol?
4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol has a molecular weight of 415.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-ol is sourced from PubChem (CID 30981687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).