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

C26H26N2O2 — CID 139840043

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O2/c29-24-14-11-21(12-15-24)13-16-25(30)27-17-19-28(20-18-27)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26,29H,17-20H2
InChIKeyIAHIVOUPFHRVGU-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.34
Rot. Bonds5

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

1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 139840043) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID139840043
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O2/c29-24-14-11-21(12-15-24)13-16-25(30)27-17-19-28(20-18-27)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26,29H,17-20H2
InChIKeyIAHIVOUPFHRVGU-UHFFFAOYSA-N
XLogP4.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 1009700
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-[4-(ethylaminomethyl)phenyl]prop-2-en-1-one
CID 89214906
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
(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
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 17271699
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 123767129
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 139840043) is 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is IAHIVOUPFHRVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-24-14-11-21(12-15-24)13-16-25(30)27-17-19-28(20-18-27)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26,29H,17-20H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139840043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).