3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

C27H33BrN2O4 — CID 139825524

IUPAC3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1OCC(O)CN1CCC(c2ccc(Br)cc2)CC1)N1CCOCC1
InChIInChI=1S/C27H33BrN2O4/c28-24-8-5-21(6-9-24)22-11-13-29(14-12-22)19-25(31)20-34-26-4-2-1-3-23(26)7-10-27(32)30-15-17-33-18-16-30/h1-10,22,25,31H,11-20H2
InChIKeyNNRCUMPGDOCONF-UHFFFAOYSA-N
MW529.48 g/mol
LogP3.94
Rot. Bonds8

About 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 139825524) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID139825524
Molecular FormulaC27H33BrN2O4
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Name3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1OCC(O)CN1CCC(c2ccc(Br)cc2)CC1)N1CCOCC1
InChIInChI=1S/C27H33BrN2O4/c28-24-8-5-21(6-9-24)22-11-13-29(14-12-22)19-25(31)20-34-26-4-2-1-3-23(26)7-10-27(32)30-15-17-33-18-16-30/h1-10,22,25,31H,11-20H2
InChIKeyNNRCUMPGDOCONF-UHFFFAOYSA-N
XLogP3.94
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825502
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825543
3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825593
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
(E)-3-[2-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-4-ylprop-2-en-1-one
CID 10384403
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
[8-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 22729275
(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825456

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 139825524) is 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1ccccc1OCC(O)CN1CCC(c2ccc(Br)cc2)CC1)N1CCOCC1.
What is the InChIKey of 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is NNRCUMPGDOCONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O4/c28-24-8-5-21(6-9-24)22-11-13-29(14-12-22)19-25(31)20-34-26-4-2-1-3-23(26)7-10-27(32)30-15-17-33-18-16-30/h1-10,22,25,31H,11-20H2.
What are the key properties of 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 529.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 139825524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).