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

C23H25N3O2 — CID 40714440

IUPAC(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H25N3O2/c1-2-21-20(19-5-3-4-6-22(19)28-21)7-8-23(27)26-15-13-25(14-16-26)17-18-9-11-24-12-10-18/h3-12H,2,13-17H2,1H3/b8-7+
InChIKeyATQLNFQRXNZVEW-BQYQJAHWSA-N
MW375.47 g/mol
LogP3.75
Rot. Bonds5

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

(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 40714440) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID40714440
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H25N3O2/c1-2-21-20(19-5-3-4-6-22(19)28-21)7-8-23(27)26-15-13-25(14-16-26)17-18-9-11-24-12-10-18/h3-12H,2,13-17H2,1H3/b8-7+
InChIKeyATQLNFQRXNZVEW-BQYQJAHWSA-N
XLogP3.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 126771759
N-ethyl-2-[4-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide
CID 55912690
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9082177
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 24652476
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
7-[[4-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17393014
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 40714440) is (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is CCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ATQLNFQRXNZVEW-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-2-21-20(19-5-3-4-6-22(19)28-21)7-8-23(27)26-15-13-25(14-16-26)17-18-9-11-24-12-10-18/h3-12H,2,13-17H2,1H3/b8-7+.
What are the key properties of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 40714440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).