(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one

C26H25BrN2O — CID 1009700

IUPAC(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H25BrN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2/b16-13+
InChIKeyKWUJGFLBRYZFNO-DTQAZKPQSA-N
MW461.40 g/mol
LogP5.40
Rot. Bonds5

About (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one

(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 1009700) has the molecular formula C26H25BrN2O and a molecular weight of 461.40 g/mol. Its IUPAC name is (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID1009700
Molecular FormulaC26H25BrN2O
Molecular Weight461.40 g/mol
Exact Mass460.12
IUPAC Name(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H25BrN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2/b16-13+
InChIKeyKWUJGFLBRYZFNO-DTQAZKPQSA-N
XLogP5.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 139840043
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 123767129
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one
CID 89214906
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
(E)-1-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 110184452
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 1009700) is (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is KWUJGFLBRYZFNO-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H25BrN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2/b16-13+.
What are the key properties of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 461.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 1009700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).