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

C26H26N2O3 — CID 23168694

IUPAC(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O3/c29-23-13-11-20(19-24(23)30)12-14-25(31)27-15-17-28(18-16-27)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26,29-30H,15-18H2/b14-12+
InChIKeyYETJQMBJCJCZFG-WYMLVPIESA-N
MW414.51 g/mol
LogP4.04
Rot. Bonds5

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

(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 23168694) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID23168694
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O3/c29-23-13-11-20(19-24(23)30)12-14-25(31)27-15-17-28(18-16-27)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26,29-30H,15-18H2/b14-12+
InChIKeyYETJQMBJCJCZFG-WYMLVPIESA-N
XLogP4.04
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tyrphostin Ag 835
CID 5328769
Tyrphostin B44
CID 5328772
Dimeric Tyrphostin 15
CID 5329268
(E)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 13644537
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 5353388
hMAO-B/MB-COMT-IN-1
CID 11983343
3-[(4-Benzyl-piperazin-1-yl)-phenyl-methyl]-phenol
CID 10765126
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 127049071
1-Benzyl-3,5-bis(3,4-dihydroxybenzylidene)piperidin-4-one
CID 6479349
Caffeoylpiperidine
CID 13559589
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
(E)-3-(3,4-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 86291866

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (CID 23168694) is (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is YETJQMBJCJCZFG-WYMLVPIESA-N. The full InChI is InChI=1S/C26H26N2O3/c29-23-13-11-20(19-24(23)30)12-14-25(31)27-15-17-28(18-16-27)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26,29-30H,15-18H2/b14-12+.
What are the key properties of (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 414.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 23168694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).