(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

C17H20N2O3 — CID 78838114

IUPAC(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2o1)N1CCN(CCO)CC1
InChIInChI=1S/C17H20N2O3/c20-12-11-18-7-9-19(10-8-18)17(21)6-5-15-13-14-3-1-2-4-16(14)22-15/h1-6,13,20H,7-12H2/b6-5+
InChIKeyGBYRWXOTOKUJLQ-AATRIKPKSA-N
MW300.36 g/mol
LogP1.58
Rot. Bonds4

About (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78838114) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78838114
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2o1)N1CCN(CCO)CC1
InChIInChI=1S/C17H20N2O3/c20-12-11-18-7-9-19(10-8-18)17(21)6-5-15-13-14-3-1-2-4-16(14)22-15/h1-6,13,20H,7-12H2/b6-5+
InChIKeyGBYRWXOTOKUJLQ-AATRIKPKSA-N
XLogP1.58
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzofuran-2-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591841
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
(E)-3-(1-benzofuran-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 39394629
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
CID 10339491
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110023820
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 43415604
3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 76990237
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one
CID 166219985
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111105265

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 78838114) is (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2o1)N1CCN(CCO)CC1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GBYRWXOTOKUJLQ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-12-11-18-7-9-19(10-8-18)17(21)6-5-15-13-14-3-1-2-4-16(14)22-15/h1-6,13,20H,7-12H2/b6-5+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78838114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).